linalyl acetate
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Notes :
Modifier-blender in fruity top notes. rose accord: 0.01 - dihydromyrcenol 0.05 - benzyl propionate 0.05 - linalyl acetate 0.05 - phenethyl alcohol 0.01 - aldehyde C-14 10% 0.20 - amyl cinnamaldehyde 0.01 - ma/hy shiff 0.05 - naphthyl ethyl ether 0.01 - aldehyde C-16 10% 0.05 - geraniol
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
IUPAC name :3,7-dimethylocta-1,6-dien-3-yl acetate
InChI :InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
InChIKey :UWKAYLJWKGQEPM-UHFFFAOYAM
SMILES :CC(=CCCC(C)(C=C)OC(=O)C)C
cas number :115-95-7
(EINECS) number :204-116-4
beilstein number :1724500
fema number :2636
coe number :203
jecfa number :359
fl. number :09.013
molar refractivity :59.00 ± 0.3 cm3
parachor :501.7 ± 4.0 cm3
index of refraction :1.452 ± 0.02
surface tension :27.7 ± 3.0 dyne/cm
density :0.897 ± 0.06 g/cm3
polarizability :23.39 ± 0.5 10-24cm3
XlogP : 3.20
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
BioActivity Analysis :68824
pherobase floral:view
NMR Predictor :Predict
 
 
IUPAC name :[(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate
InChI :InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1
InChIKey :UWKAYLJWKGQEPM-LBPRGKRZBR
SMILES :CC(=CCC[C@](C)(C=C)OC(=O)C)C
cas number :16509-46-9
(EINECS) number :240-575-7
molar refractivity :59.00 ± 0.3 cm3
parachor :501.7 ± 4.0 cm3
index of refraction :1.452 ± 0.02
surface tension :27.7 ± 3.0 dyne/cm
density :0.897 ± 0.06 g/cm3
polarizability :23.39 ± 0.5 10-24cm3
XlogP : 3.20
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
NMR Predictor :Predict
 
 
IUPAC name :[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate
InChI :InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1
InChIKey :UWKAYLJWKGQEPM-GFCCVEGCBB
SMILES :CC(=CCC[C@@](C)(C=C)OC(=O)C)C
cas number :51685-40-6
(EINECS) number :257-347-8
molar refractivity :59.00 ± 0.3 cm3
parachor :501.7 ± 4.0 cm3
index of refraction :1.452 ± 0.02
surface tension :27.7 ± 3.0 dyne/cm
density :0.897 ± 0.06 g/cm3
polarizability :23.39 ± 0.5 10-24cm3
XlogP : 3.20
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.4000
fda reg :182.60
Suppliers :
Aceto :Linalyl Acetate
Advanced Biotech :linalyl acetate ex petitgrain
83% min. natural
Advanced Biotech :linalyl acetate
80% min. natural
BASF :Linalyl acetate
≥ 97% (CGC)
Odor:  Floral, bergamot, petitgrain, lavender
Berje :Linalyl Acetate
Natural
Berje :Linalyl Acetate
Synthetic
Citrus and Allied Essences :Linalyl Acetate Pure Synthetic
FCC
Citrus and Allied Essences :Linalyl Acetate
90/92% (natural)
Fleurchem :linalyl acetate (ex BDR)
natural
Fleurchem :linalyl acetate (ex Petitgrain)
natural
IFF :Linalyl Acetate
natural, Kosher
John D. Walsh :Linalyl Acetate
Moellhausen :linalyl acetate SP
96% min. nature identical kosher
Odor:  fresh, floreal, bergamot, petitgrain, lime.
Flavor:  sweet, fruity, pear, citrus.
Mooreganics :Linalyl Acetate
Natural (Organic Compliant)
Odor:  sweet, floral, fruity
Payand Betrand :Linalyl Acetate
Paraguay, Natural Isolated Constituent
Payand Betrand :Linalyl Acetate
USA, Natural Isolated Constituent
Penta :linalyl acetate ex bois de rose
natural
Penta :linalyl acetate ex mentha citrate
natural
Penta :linalyl acetate ex petitgrain
natural
Penta :linalyl acetate
Polarome :LINALYL ACETATE SYNTHETIC
Robertet :Linalyl acetate
naturel
SAFC Global® :Linalyl acetate
≥97%, FCC, Kosher
Odor:  floral; fruity; pear; sweet
SAFC Global® :Linalyl acetate
≥80%, natural
Odor:  floral; fruity; pear; sweet
Ungerer :Linalyl Acetate Synthetic
Vigon :Linalyl Acetate
Natural
Odor:  FRESH, CLEAN, BERGAMOT-LIKE, LAVENDER
Vigon :Linalyl Acetate
Synthetic FCC
Odor:  Floral, bergamot, petitgrain, lavender
organoleptics :
odor type :herbal
odor strength :medium
odor description:
at 100.00 %.  		sweet green citrus bergamot lavender woody
Luebke, William tgsc, (1982)
odor sample from :Berje Inc.
odor description:
Sweet, green, floral and spicy with a clean, woody, terpy and citrus nuance
Mosciano, Gerard P&F 20, No. 5, 49, (1995)
taste description:
at 5.00 ppm.  		Floral, green, terpy, waxy, citrus, woody, herbal and spicy nuances
Mosciano, Gerard P&F 20, No. 5, 49, (1995)
substantivity :20  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.90300 to 0.91200 @ 25.00 °C.
pounds per gallon - calc. : 7.514 to 7.589
refractive index :1.45100 to 1.45300 @ 20.00 °C.
boiling point : 220.00 °C. @ 760.00 mm Hg
boiling point : 115.00 to 116.00 °C. @ 25.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.07000 mm/Hg @ 20.00 °C.
vapor density :6.8 ( Air = 1 )
flash point : 185.00  °F.  TCC  ( 85.00 °C. )
logP (o/w) : 3.93
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Gavage-Rat   [sex: M,F]  14550.00  mg/kg
(Jenner et al., 1964)

Oral-Rat    10000.00  mg/kg
(Zeller, 1969)

Gavage-Mouse    13360.00  mg/kg
(Jenner et al., 1964)

Oral-Mouse   [sex: M]  13539.00  mg/kg
(Hoffman-LaRoche, Inc., 1967b)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  5610.00  mg/kg
FCTXAV  13,827,1975

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1700.00 (μg/capita/day)
 
recommendation for linalyl acetate fragrance usage levels up to :
  15.0000 % in the fragrance concentrate.
recommendation for linalyl acetate flavor usage levels up to :
  10.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
msds :msds
EPI System :view
NLM Hazardous Substances Data Bank :search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 
3,7-dimethylocta-1,6-dien-3-yl acetate
(EINECS) number :204-116-4
RTECS :RG5910000 for cas# 115-95-7
chemidplus :000115957
EPA Substance Registry Services :115-95-7
dtp/nci :2138
 
 
 
[(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate
(EINECS) number :240-575-7
chemidplus :16509-46-9
EPA Substance Registry Services :16509-46-9
 
 
 
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate
(EINECS) number :257-347-8
chemidplus :51685-40-6
EPA Substance Registry Services :51685-40-6
references :
 
3,7-dimethylocta-1,6-dien-3-yl acetate
fl. number :09.013
jecfa number :359
NIST Chemistry WebBook :2116445417
pubchem :151431
Flavornet :115-95-7
 
[(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate
pubchem :36886006
 
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate
pubchem :43601590
Cosmetics :
Cosmetic uses : masking agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
Household Products : Search
synonyms :
 acetic acid linalool ester
 bergamiol
 bergamol
(1)-1,5-dimethyl-1-vinyl hex-4-enyl acetate
3,7-dimethyl-1,6-octadien-3-ol acetate
3,7-dimethyl-1,6-octadien-3-yl acetate
3,7-dimethylocta-1,6-dien-3-yl acetate
 licareol acetate
 linalool acetate
soluble in :
 alcohol
 fixed oils
 paraffin oil
 water, 8.2 mg/L @ 25C
insoluble in :
 water
 glycerin
stability :
 bath foam
 detergent
 hair spray
 lotion
 non-discoloring in most media
 powder
 shampoo
 soap
potential blenders :    note
 amber carbinolFR
 amber dioxepineFR
 ambroxanFL/FR
isoamyl salicylateFL/FR
 angelica root oilFL/FR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
 balsam ketoneFR
 benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl isobutyrateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot acetoacetateFR
 bergamot mint oilFR
 bergamot oilFL/FR
 bigarade oxideFR
 blood orange oilFL/FR
 bois de rose oilFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobornyl propionateFL/FR
 butyl anthranilateFL/FR
 cardamom seed oilFL/FR
 cassis bud oilFL/FR
 cedarwood oils 
 chamomile oilFL/FR
 cistus oilFL/FR
 citralFL/FR
 citronella oilFL/FR
 citronellolFL/FR
 citronellyl acetateFL/FR
laevo-citronellyl acetateFL/FR
 citronellyl anthranilateFL/FR
 citronellyl formateFL/FR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 cuminyl acetateFL/FR
 cyclamen aldehydeFL/FR
 cyclamen aldehyde / methyl anthranilate schiff's baseFR
 cyclohexyl anthranilateFL/FR
 cyclohexyl ethyl alcoholFL/FR
 cypress oilFR
 decanalFL/FR
 decanal dimethyl acetalFL/FR
 decanolFL/FR
 decyl acetateFL/FR
 decyl anthranilateFR
 dihydrojasmoneFL/FR
isodihydrolavandulalFL/FR
 dihydromyrcenolFL/FR
 dihydromyrcenyl acetateFR
 dihydroterpinyl acetateFL/FR
1,3-dimethoxybenzeneFL/FR
 dimethyl anthranilateFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl ethyl anthranilateFL/FR
 ethyl laurateFL/FR
 ethyl linaloolFR
 ethyl maltolFL/FR
 ethyl methyl anthranilateFL/FR
 ethyl vanillinFL/FR
 farneseneFL/FR
 fir balsam absoluteFR
 fir needle oilFL/FR
 floral pyranolFR
 frankincense oilFL/FR
 freesia heptanolFL/FR
 galbanum oilFL/FR
 geraniolFL/FR
 geranyl acetateFL/FR
 geranyl anthranilateFR
 geranyl formateFL/FR
 grapefruit oilFL/FR
 grapefruit pentanolFR
 green acetateFR
 gurjun balsam oilFR
 herbal careneFR
 herbal undecanolFR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
 hexyl 2-methyl butyrateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 hyacinth etherFR
2,4-ivy carbaldehydeFL/FR
 juniper berry oilFL/FR
 labdanum resinoidFR
 lavandin absoluteFL/FR
 lavandin concrete decolorizedFR
 lavandin oilFL/FR
 lavandin oil chinaFL/FR
 lavandin oil grossoFL/FR
 lavandin water (lavandula hydrida)FR
 lavandin water absoluteFL/FR
 lavender absoluteFL/FR
 lavender flower oil lithuaniaFL/FR
 lavender oilFL/FR
 lavender oil bulgariaFL/FR
 lavender oil CO2 extract franceFL/FR
 lavender oil spike franceFL/FR
 lavender oil spike spainFL/FR
 lavender oil terpenelessFL/FR
 lavender spike absoluteFL/FR
 lavender stem oil lithuaniaFR
 lemon oilFL/FR
 lime oilFL/FR
 lime oil distilled terpenelessFL/FR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl benzoateFL/FR
 linalyl butyrateFL/FR
 linalyl cinnamateFL/FR
 linalyl formateFL/FR
 linalyl isobutyrateFL/FR
 linalyl isovalerateFL/FR
 linalyl phenyl acetateFL/FR
 linalyl propionateFL/FR
 linalyl valerateFL/FR
 litsea cubeba oilFL/FR
homomenthyl acetateFL/FR
 methyl anthranilateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl hexyl etherFL/FR
alpha-methylene citronellalFR
 muguet carboxaldehydeFR
 muguet octadienolFR
 musks 
 myrcenolFL/FR
 myrcenyl acetateFL/FR
beta-naphthyl anthranilateFL/FR
beta-naphthyl methyl etherFL/FR
beta-naphthyl methyl ketoneFL/FR
 nerolFL/FR
 neroli oilFL/FR
 neroli oil CO2 extractFL/FR
 nerolidolFL/FR
 nerolidyl acetateFL/FR
 nerolidyl isobutyrateFR
 neryl acetateFL/FR
 neryl isovalerateFL/FR
 nonanalFL/FR
 nonanolFL/FR
 nonisyl propionateFR
 nopyl acetateFR
 ocean propanalFL/FR
 ocimen-1-yl acetateFR
 ocimene oxiraneFR
 octanalFL/FR
3-octanoneFL/FR
3-octen-1-yl acetateFL/FR
3-octyl acetateFL/FR
 orange oilFL/FR
 orangeflower absoluteFL/FR
 orangeflower water absoluteFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 patchouli oilFL/FR
 pepper oil blackFL/FR
 petitgrain cedrat oilFL/FR
 petitgrain combava oilCS
 petitgrain heptaneFR
 petitgrain lemon oilFL/FR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenoxyethyl propionateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
(E)-2-phenyl-1(2)-propene-1-yl acetateFR
 prenolFL/FR
isopropyl anthranilateFL/FR
 rose butanoateFL/FR
 rosemary oilFL/FR
 sage oilFL/FR
 santallFR
 spruce oilFL/FR
 styralyl acetateFL/FR
alpha-terpineolFL/FR
 terpineol acetateFR
alpha-terpinyl acetateFL/FR
 terpinyl formateFL/FR
 terpinyl isobutyrateFL/FR
alpha-terpinyl methyl etherFL/FR
 tetrahydrolinaloolFL/FR
 tetrahydrolinalyl acetateFR
 tetrahydromyrcenolFR
 tetrahydromyrcenyl acetateFR
para-tolyl aldehydeFL/FR
 verbena oilFL
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
 woody propanolFR
 ylang ylang oilFL/FR
potential uses :
 a suma
 acacia
 almond
 amber
 ambrene
 angel
 apple
 apple blossom
 baby powder
 bellodgia
 bergamot
 berry
 blue grass
 blue mist
 blueberry
 bois de rose rosewood
 bouquet
 broom genet genista
 bubblegum
 cardamom
 cassie acacia farnesiana
 cinq fleurs forvil
 citrus
 clary sage
 coconut tropical coconut
 cologne
 cranberry
 earth humus
 fir balsam
 fir needle
 floral
 freesia
 fresh
 gardenia
 ginger
 ginger white ginger
 gooseberry
 grapefruit
 grass green grass
 green
 greenhouse
 hay new mown hay foin coupe
 heather
 herbal
 jasmin
 jicky
 joy
 juniperberry
 lavandin
 lavender
 leather
 lemon
 lemongrass
 lilac lilas syringa
 lily
 lime
 linden blossom limeflower tilleul
 magnolia
 mint
 muguet lily of the valley
 my sin
 neroli
 ocean sea breeze
 orange
 orange blossom fleur d'oranger
 oriental
 patchouli
 peach
 pear
 petitgrain
 pine needle
 pineapple
 powder
 presence
 rain spring rain
 raspberry
 raspberry black raspberry
 rose
 rose white rose
 sage
 sandalwood
 sassafras
 scandal
 shalimar
 sherry
 spice
 tabu
 tea
 tide
 tomato
 tropical
 tuberose tubereuse
 vanilla
 violet
 vol de nuit
 wine
 wistaria wisteria glycine
 woody
 ylang ylang cananga
 zibeline
natural occurrence in :    note
data pagebasil oil sweet poland @ 0.06% S
data pagebergamot mint oil @ 42.0-78.4% S
 bergamot oil S
data pagebergamot oil @ 15.616-41.363% S
data pagebergamot oil turkey @ 37.39% S
data pagecalamus leaf oil @ 0.11% S
data pagecardamom oil CO2 extract guatemala @ 1.50% S
data pagecardamom seed oil @ 1.00% S
data pagecarrot weed oil @ 8.35% S
data pagecascarilla bark oil @ 0.02% S
data pagecassis bud oil @ trace-0.12% S
 celery S
data pageclary sage oil france @ 49.00-73.60% S
data pageclary sage oil greece @ 14.30% S
data pageclary sage oil sardinia @ 12.70% S
data pageclary sage oil spain @ 16.85% S
data pagecroton cajucara benth. leaf oil brazil @ 0.30% S
data pagecypress oil @ 0.11-0.16% S
data pageeucalyptus globulus oil pakistan @ 1.80% S
data pageginger root oil CO2 extract @ 0.80% S
data pagejasmin sambac absolute egypt @ trace% S
data pagejuniper needle oil @ <0.10% S
data pagelavandin absolute grosso @ 28.40% S
 lavandin oil S
data pagelavandin oil abrialis @ 18.58% S
data pagelavandin oil china @ 9.15% S
data pagelavandin oil grosso @ 26.18% S
data pagelavandin water (lavandula hydrida) @ 0.12% S
data pagelavender flower oil lithuania @ 26.54% S
 lavender oil S
data pagelavender oil @ 22.04% S
data pagelavender oil CO2 extract france @ 34.69% S
data pagelavender oil france @ 26.54% S
data pagelavender oil greece @ 18.60% S
data pagelavender oil spike spain @ 0.10% S
data pagelavender spike water @ 0.08% S
data pagelavender stem oil lithuania @ 7.07% S
data pagelavender water bulgaria @ 0.11% S
data pagelemongrass oil egypt @ 0.82% S
data pagelime oil expressed florida @ trace% S
data pagemace oil CO2 extract @ 0.20% S
data pagemarjoram oil spain @ 0.50% S
data pagemarjoram oil sweet cuba @ 0.25% S
data pagemarjoram oil sweet cyprus @ 0.00-0.10% S
data pagemarjoram oil sweet egypt @ 22.38% S
data pagemarjoram oil sweet iran @ 26.10% S
data pagemarjoram oil sweet morocco @ 0.99% S
data pagemarjoram pot oil turkey @ 0.02-0.06% S
 mint  
data pagemyrtle oil @ 2.05% S
data pagenarcissus absolute @ trace% S
data pageneroli bigarde oil france @ 18.39% S
data pageneroli oil CO2 extract @ 23.60% S
 nutmeg S
data pagenutmeg extract co2 west indian @ 0.20% S
data pageorange oil c.p. brazil @ trace-0.06% S
data pageorange peel oil bitter brazil @ 0.37% S
data pageorange peel oil sweet c.p. egypt @ 2.09% S
data pageorangeflower absolute morocco @ 14.0-21.0% S
data pageorangeflower water absolute @ 0-2.4% S
data pageosmanthus absolute @ trace% S
 peach  
data pagepeppermint oil CO2 extract @ 0.60% S
data pagepetitgrain bergamot oil @ 51.64% S
data pagepetitgrain bigarade oil @ 56.80% S
data pagepetitgrain lime oil @ trace% S
 petitgrain oil S
data pagepetitgrain oil @ 45.50% S
data pagepetitgrain sweet oil @ 0.30%  
data pagepine needle oil dwarf @ 0.10% S
data pagerosemary oil CO2 extract @ 0.48% S
data pagerosemary oil france @ 0.00-5.52% S
data pagerosemary oil morocco @ 0.00-0.02% S
data pagesage oil reunion @ trace% S
data pagesage oil spain @ 0.1-5.8% S
data pagesage oil spain @ 0.50% S
data pagesage oil spain @ 1.1% S
data pageskimmia laureola oil @ 55.6% S
data pagesnake root oil canada @ 4.00% S
 spearmint  
data pagetagete oil CO2 extract @ 0.47% S
data pagetangerine oil america @ trace% S
 thyme  
data pagethyme absolute @ 23.17% S
data pagethyme oil spain @ 0.06% S
data pagethyme oil spain @ 0.40% S
data pagethyme oil wild or creeping canada @ 8.30% S
 tomato  
data pageyarrow oil hungary @ 1.30% S
data pageyuzu leaf oil @ 0.07-0.08% S
data pageyuzu peel oil c.p. @ trace% S
data pageyuzu peel oil CO2 extract @ trace% S


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