nerolidol
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IUPAC name :3,7,11-trimethyldodeca-1,6,10-trien-3-ol
InChI :InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
InChIKey :FQTLCLSUCSAZDY-UHFFFAOYAZ
SMILES :CC(=CCCC(=CCCC(C)(C=C)O)C)C
cas number :7212-44-4
(EINECS) number :230-597-5
beilstein number :1724135
fema number :2772
coe number :67
jecfa number :1646
fl. number :02.018
molar refractivity :72.56 ± 0.3 cm3
parachor :596.5 ± 4.0 cm3
index of refraction :1.479 ± 0.02
surface tension :29.6 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :28.76 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 222.3663400 (IUPAC)
formula :C15 H26 O
pherobase floral:view
NMR Predictor :Predict
 

 
IUPAC name :(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
InChI :InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
InChIKey :FQTLCLSUCSAZDY-SDNWHVSQBS
SMILES :CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
cas number :40716-66-3
% from :45.00%
(EINECS) number :255-053-4
coe number :67
fl. number :02.232
molar refractivity :72.56 ± 0.3 cm3
parachor :596.5 ± 4.0 cm3
index of refraction :1.479 ± 0.02
surface tension :29.6 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :28.76 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 222.3663400 (IUPAC)
formula :C15 H26 O
BioActivity Analysis :48415439
NMR Predictor :Predict
 

 
IUPAC name :(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
InChI :InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-
InChIKey :FQTLCLSUCSAZDY-KAMYIIQDBZ
SMILES :CC(=CCC/C(=C\CCC(C)(C=C)O)/C)C
cas number :3790-78-1
% from :35.00% to 45.00%
(EINECS) number :223-263-5
molar refractivity :72.56 ± 0.3 cm3
parachor :596.5 ± 4.0 cm3
index of refraction :1.479 ± 0.02
surface tension :29.6 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :28.76 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 222.3663400 (IUPAC)
formula :C15 H26 O
NMR Predictor :Predict
 

 
export tariff code :2905.22.5050
fda reg :172.515

Suppliers :
BASF :Nerolidol
≥ 96% (CGC)
Odor:  Mild delicate sweet, floral, green, woody
Bedoukian Research :NEROLIDOL
≥97.0% (sum of isomers), FCC, Kosher
Odor:  woody, floral, green
Used in fragrances for woody, tea-like notes.
Flavor:  green
Used mostly in tea and peach flavors, also raspberry and other floral type fruit flavors.
Berje :Nerolidol
Synthetic
Citrus and Allied Essences :Nerolidol Pure
FCC
Citrus and Allied Essences :Nerolidol
95/97% (natural)
Fleurchem :nerolidol
natural
Moellhausen :nerolidol
97% min. nature identical kosher
Odor:  mild herbal-floral
Flavor:  mild, woody, floral, green
Payand Betrand :Nerolidol
Paraguay, Natural Isolated Constituent
Penta :nerolidol
Robertet :Nerolidol
naturel
SAFC Global® :Nerolidol
Mixture of cis and trans, FCC, Kosher
Odor:  apple; green; woody; citrus; rose
Vigon :Nerolidol
Odor:  Mild delicate sweet, fl oral, green, woody

organoleptics :
odor type :floral
odor strength :low
odor description:
at 100.00 %.  
floral green waxy citrus woody
Luebke, William tgsc, (1982)
odor sample from :Berje Inc.
odor description:
Floral, green and citrus like, with woody waxy nuances
Mosciano, Gerard P&F 16, No. 3, 79, (1991)
taste description:
at 25.00 ppm.  
Green, fioral, woody with fruity-citrus and melon nuances
Mosciano, Gerard P&F 16, No. 3, 79, (1991)
substantivity :100  Hour(s)

properties :
appearence :colorless to pale yellow clear oily liquid
assay : 90.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :Yes
specific gravity :0.87700 to 0.87800 @ 25.00 °C.
pounds per gallon - calc. : 7.298 to 7.306
refractive index :1.48000 to 1.48200 @ 20.00 °C.
boiling point : 114.00 °C. @ 1.00 mm Hg
boiling point : 89.00 to 100.00 °C. @ 0.30 mm Hg
vapor pressure :0.10000 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 205.00  °F.  TCC  ( 96.11 °C. )
logP (o/w) : 5.32
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.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 24 - Avoid contact with skin.
S 25 - Avoid contact with eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg

Oral-Mouse    15000.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :43.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :23.00 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :7000 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
maximum skin levels for fine fragrances :
  2.0200 %   and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).  (IFRA, 2007)
recommendation for nerolidol fragrance usage levels up to :
  15.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics :
  1.1500 %
dermal systemic exposure in cosmetic products :
 0.0293 mg/kg/day  (IFRA, 2007)
recommendation for nerolidol flavor usage levels up to :
  8.0000 ppm in the flavor.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 2.000008.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : --
Edible ices, including sherbet and sorbet (03.0) : 2.000008.00000
Processed fruit (04.1) : --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 200.00000500.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 2.000007.00000
Bakery wares (07.0) : 2.000006.00000
Meat and meat products, including poultry and game (08.0) : --
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : --
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 1.000005.00000
Foodstuffs intended for particular nutritional uses (13.0) : --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 2.000005.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 30.00000100.00000
Ready-to-eat savouries (15.0) : 2.0000010.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : --

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
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
3,7,11-trimethyldodeca-1,6,10-trien-3-ol
(EINECS) number :230-597-5
RTECS :JR4977000 for cas# 7212-44-4
chemidplus :000142507
EPA Substance Registry Services :7212-44-4
 
 
 
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
(EINECS) number :255-053-4
chemidplus :040716663
EPA Substance Registry Services :40716-66-3
 
 
 
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
(EINECS) number :223-263-5
chemidplus :003790781
EPA Substance Registry Services :3790-78-1

references :
Leffingwell :chirality
 
3,7,11-trimethyldodeca-1,6,10-trien-3-ol
fl. number :02.018
jecfa number :1646
NIST Chemistry WebBook :500370147
pubchem :152040
 
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
fl. number :02.232
NIST Chemistry WebBook :3604548068
pubchem :669189
Flavornet :40716-66-3
 
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
NIST Chemistry WebBook :160368143
pubchem :684690
Flavornet :3790-78-1

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 dodecatriene
3-hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene
 melaleucol
 methyl vinyl homogeranyl carbinol
 peruviol
3,7,11-trimethyl dodeca-1,6,10-trien-3-ol
3,7,11-trimethyl-1,6,10-dodecatrien-3-ol
3,7,11-trimethyldodeca-1,6,10-trien-3-ol

soluble in :
 alcohol
 dipropylene glycol
 fixed oils
 propylene glycol
 water, 1.532 mg/L @ 25C

insoluble in :
 glycerin
 water

potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 acetoinFL/FR
 allyl amyl glycolateFR
 amber carbinolFR
 ambroxanFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 animal carbolactoneFR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 bois de rose oilFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
isobutyl salicylateFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cedarwood oils 
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 citronellyl acetateFL/FR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 costus valerolactoneFR
 coumarinFR
 currant bud absolute blackFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
gamma-decalactoneFL/FR
 decanalFL/FR
 decanolFL/FR
9-decen-1-olFL/FR
 dihydrojasmoneFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl hydroquinoneFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl vanillinFL/FR
isoeugenyl acetateFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 gardenia oxideFR
 geraniolFL/FR
 geranium oilFL/FR
 geranyl acetateFL/FR
 grapefruit pentanolFR
 green acetateFR
 guaiacwood oilFL/FR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl diethyl acetalFR
gamma-heptalactoneFL/FR
gamma-hexalactoneFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 indoleFL/FR
 ionones 
 lavender absoluteFL/FR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 longifoleneFL/FR
 marine pyridineFR
 melon nonenoateFL/FR
 methyl acetophenoneFL/FR
 methyl anthranilateFL/FR
 methyl cedryl ketoneFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl heptine carbonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 methyl octine carbonateFL/FR
 mimosa absoluteFL/FR
 muguet carboxaldehydeFR
 muguet octadienolFR
 musks 
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
 neryl acetateFL/FR
gamma-nonalactoneFL/FR
 nonanalFL/FR
 nonanolFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
gamma-octalactoneFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 patchouli oilFL/FR
 peony alcoholFR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketoneFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 verymossFR
 violet methyl carbonateFR
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
 ylang ylang oilFL/FR

potential uses :
 apple
 balsam
 blueberry
 cabreuva
 cassie acacia farnesiana
 clary sage
 cologne
 currant
 cyclamen
 fixer
 grape
 grapefruit
 honeysuckle chevrefeuille
 jasmin
 leather
 lilac lilas syringa
 lily
 melon watermelon muskmelon cantaloupe
 muguet lily of the valley
 neroli
 orange
 orange blossom fleur d'oranger
 peach
 pear
 peru balsam
 petitgrain
 rain spring rain
 raspberry
 rose
 strawberry
 tea green tea
 tolu balsam
 violet
 woody
 ylang ylang cananga

natural occurrence in :    note
data pageambrette seed oil @ 0.40% S
data pageanise seed oil star china @ 0.12% S
 beer  
data pagecabreuva oil @ 1.86-2.05% S
data pagecardamom oil CO2 extract guatemala @ 1.50% S
data pagecardamom seed oil @ trace% S
data pagecarrot seed oil spain @ 0.04-0.09% S
data pagecascarilla bark oil @ 0.05% S
data pagechamomile oil morocco @ 0.30% S
data pagecinnamon fruit oil india @ 0.2-0.4% S
data pageclary sage oil greece @ trace% S
data pagecornmint oil india @ 0.02% S
data pagegalangal root oil @ 0.04% S
data pageginger root oil china @ 0.92% S
data pagegingergrass oil @ 0.09% S
 grapefruit S
data pagegrapefruit oil california @ 0.03% S
data pageguava fruit oil reunion @ 18.00% S
 jasmin  
data pagejasmin absolute china @ 0.70% S
data pagejasmin absolute concrete india @ 1.84-2.46% S
data pagejasmin absolute concrete italy @ 0.16% S
data pagejasmin oil italy @ 0.05% S
data pagelemon oil california @ 0.004% S
data pagelemon verbena oil morocco @ 1.2% S
data pagelemon verbena oil turkey @ 0.73% S
data pagemarjoram oil sweet egypt @ 0.15% S
 neroli  
data pagenutmeg flower oil @ 0.96% S
data pagenutmeg leaf oil @ 0.00-1.86% S
 orange  
data pageorange peel oil bitter china @ 0.02% S
data pageorangeflower absolute morocco @ 4.9-8.9% S
data pageorangeflower water absolute @ 0.0-1.5% S
data pageosmanthus absolute @ 0.21% S
data pageparsley leaf oil @ 0.02% S
data pageparsley leaf oil cuba @ 0.03% S
data pagepepper oil black india @ 3.00% S
 petitgrain S
data pagepetitgrain bigarade oil @ 0.10% S
data pagepetitgrain mandarin oil @ 0.02% S
data pageplectranthus glandulosus hook f. leaf oil cameroon @ 0.20% S
data pagesideritis montana l. oil bulgaria @ 0.80% S
data pagesideritis scardica l. oil bulgaria @ 12.10% S
data pageskimmia laureola oil @ 0.4% S
data pagestachys recta l. oil serbia @ 3.60% S
 strawberry S
 tea green tea  
data pagethyme oil wild or creeping france @ 7.00% S
 ylang ylang S
data pageylang ylang oil CO2 extract @ 0.02% S
data pageyuzu leaf oil @ 0.23-0.28% S



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