3-octanol
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IUPAC name :octan-3-ol
InChI :InChI=1/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChIKey :NMRPBPVERJPACX-UHFFFAOYAX
SMILES :CCCCCC(CC)O
cas number :589-98-0
(EINECS) number :209-667-4
beilstein number :1719310
fema number :3581
coe number :11715
jecfa number :291
fl. number :02.098
molar refractivity :40.60 ± 0.3 cm3
parachor :364.5 ± 4.0 cm3
index of refraction :1.426 ± 0.02
surface tension :28.0 ± 3.0 dyne/cm
density :0.821 ± 0.06 g/cm3
polarizability :16.09 ± 0.5 10-24cm3
XlogP : 2.80
molecular weight : 130.2279200 (IUPAC)
formula :C8 H18 O
pherobase floral:view
NMR Predictor :Predict
 
 
IUPAC name :(3R)-octan-3-ol
InChI :InChI=1/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1
InChIKey :NMRPBPVERJPACX-MRVPVSSYBQ
SMILES :CCCCC[C@@H](CC)O
cas number :70492-66-9
molar refractivity :40.60 ± 0.3 cm3
parachor :364.5 ± 4.0 cm3
index of refraction :1.426 ± 0.02
surface tension :28.0 ± 3.0 dyne/cm
density :0.821 ± 0.06 g/cm3
polarizability :16.09 ± 0.5 10-24cm3
XlogP : 2.80
molecular weight : 130.2279200 (IUPAC)
formula :C8 H18 O
NMR Predictor :Predict
 
 
IUPAC name :(3S)-octan-3-ol
InChI :InChI=1/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKey :NMRPBPVERJPACX-QMMMGPOBBO
SMILES :CCCCC[C@H](CC)O
cas number :22658-92-0
molar refractivity :40.60 ± 0.3 cm3
parachor :364.5 ± 4.0 cm3
index of refraction :1.426 ± 0.02
surface tension :28.0 ± 3.0 dyne/cm
density :0.821 ± 0.06 g/cm3
polarizability :16.09 ± 0.5 10-24cm3
XlogP : 2.80
molecular weight : 130.2279200 (IUPAC)
formula :C8 H18 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Advanced Biotech :3-octanol
97% min. natural
Odor:  Herbaceous, Sweet
Berje :3-Octanol
Berje :3-Octanol
Natural
Cargill :3-OCTANOL
natural, Kosher
Odor:  Strong, Oily, Nutty, Herbaceous
Fleurchem :3-octanol
natural
Fontarome :3-OCTANOL
Odor:  Herbaceous odor, somewhat nutty and fatty
Hofmen :3-Octanol
98%
Mane :ethyl amyl carbinol
(ex Mint)
Nippon Terpene :3-Octanol
95% up
Penta :3-octanol
Penta :3-octanol
natural
Robertet :Octanol-3
naturel
SAFC Global® :3-Octanol
≥97%, FCC, Kosher, FG
Odor:  melon; musty; oily; herbaceous; nutty; minty; waxy; woody; earthy; spicy
SAFC Global® :3-Octanol
≥97%, natural, FCC, FG, Kosher
Odor:  melon; musty; oily; herbaceous; nutty; minty; waxy; woody; earthy; spicy
organoleptics :
odor type :earthy
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		earthy mushroom herbal melon citrus woody spicy minty
odor description:
at 5.00 %.  		Earthy, mushroom, dairy, musty, creamy, waxy with a slight fermented green minty nuance
Mosciano, Gerard P&F 23, No. 5, 49, (1998)
taste description:
at 5.00 ppm.  		Musty, mushroom, earthy, creamy dairy
Mosciano, Gerard P&F 23, No. 5, 49, (1998)
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.81600 to 0.82100 @ 25.00 °C.
pounds per gallon - calc. : 6.790 to 6.832
refractive index :1.42500 to 1.42900 @ 20.00 °C.
boiling point : 173.00 to 175.00 °C. @ 760.00 mm Hg
vapor pressure :0.25600 mm/Hg @ 25.00 °C.
vapor density :4.5 ( Air = 1 )
flash point : 150.00  °F.  TCC  ( 65.56 °C. )
logP (o/w) : 2.73
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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 37/39 - Wear suitable gloves and eye/face protection.
Human experience : 12 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  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) :4.70 (μg/capita/day)
Structure Class :I
 
recommendation for 3-octanol fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for 3-octanol flavor usage levels up to :
  5.0000 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...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
octan-3-ol
(EINECS) number :209-667-4
RTECS :RH0855000 for cas# 589-98-0
chemidplus :000589980
EPA Substance Registry Services :589-98-0
 
 
 
(3R)-octan-3-ol
chemidplus :70492-66-9
EPA Substance Registry Services :70492-66-9
 
 
 
(3S)-octan-3-ol
chemidplus :22658-92-0
EPA Substance Registry Services :22658-92-0
references :
 
octan-3-ol
fl. number :02.098
jecfa number :291
NIST Chemistry WebBook :3308700562
pubchem :154831
Flavornet :589-98-0
 
(3R)-octan-3-ol
pubchem :36888393
 
(3S)-octan-3-ol
pubchem :43600672
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 amyl ethyl carbinol
 ethyl amyl carbinol
1-ethyl hexanol
 ethyl N-amyl carbinol
 ethyl-N-amyl carbinol
 octan-3-ol
(1)-octan-3-ol
dextro-N-octanol
soluble in :
 alcohol
 fixed oils
 water, 1380 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 algae absoluteFR
 amber carbinolFR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
para-anisyl alcoholFL/FR
 bay leaf oilFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
(E)-benzyl tiglateFL/FR
 bergamot oilFL/FR
 blood orange oilFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
 bornyl formateFL/FR
 butyl acetoacetateFL/FR
isobutyl cinnamateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cedarwood oils 
 cinnamyl alcoholFL/FR
 citronellolFL/FR
 clary sage oilFL/FR
 clover nitrileFR
 cognac oil whiteFL/FR
 coriander seed oilFL/FR
 costus valerolactoneFR
para-cresyl caprylateFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
gamma-decalactoneFL/FR
 decanolFL/FR
(E)-2-decen-1-alFL/FR
9-decen-1-olFL/FR
1-decen-3-olFL/FR
 decyl acetateFL/FR
 dibenzyl etherFL/FR
 dihydro-alpha-iononeFL/FR
 diisoamyl thiomalateFL
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl sulfoxideFL
6,8-dimethyl-2-nonanolFR
 dodecanolFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
2-ethyl fencholFL/FR
2-ethyl furanFL
4-ethyl guaiacolFL/FR
 ethyl laurateFL/FR
 ethylene brassylateFL/FR
 floral pyranolFR
 galbanum oilFL/FR
 gardenia oxideFR
 geraniolFL/FR
 geranium concreteFR
 geranyl acetoacetateFL/FR
laevo-glutamic acidCS
 grapefruit pentanolFR
 guaiacolFL/FR
 heliotropyl acetateFL/FR
 heliotropyl diethyl acetalFR
gamma-heptalactoneFL/FR
 herbal ketoneFR
 herbal pyranFR
gamma-hexalactoneFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 ionones 
isojasmoneFL/FR
 lavandin oilFL/FR
 lavender absoluteFL/FR
 leaf acetalFL/FR
 leerallFR
 lilyallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 marine pyridineFR
 melon acetalFL/FR
 methyl 2-furoateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl heptine carbonateFL/FR
 methyl ionones 
 methyl laurateFL/FR
 methyl phenyl acetateFL/FR
tris(methyl thio) methaneFL
1-(methyl thio)-2-butanoneFL
 methyl thiol isovalerateFL
 mimosa absoluteFL/FR
 muguet carboxaldehydeFR
 muguet octadienolFR
2-naphthyl mercaptanFL
 nerolFL/FR
 nerolidolFL/FR
(E,Z)-2,6-nonadien-1-alFL/FR
(E,Z)-2,6-nonadien-1-olFL/FR
gamma-nonalactoneFL/FR
 nonanalFL/FR
 nonanolFL/FR
2-nonanoneFL/FR
(Z)-3-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 nonyl octanoateFL/FR
1,5-octadien-3-ol 
1,8-octane dithiolFL
3-octanoneFL/FR
(Z)-4-octen-1-olFL/FR
(Z)-5-octen-1-olFL/FR
3-octen-2-olFL/FR
(3R)-1-octen-3-olFL/FR
1-octen-3-oneFL/FR
1-octen-3-yl butyrateFL/FR
2-octen-4-oneFL/FR
 octyl 2-furoateFL
 octyl acetateFL/FR
isooctyl acetateFL/FR
 octyl propionateFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 patchouli oilFL/FR
omega-pentadecalactoneFL/FR
(E)-2-penten-1-ol 
2-pentyl-1-buten-3-oneFL
 peony alcoholFR
 peppermint oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl butyl etherFR
 phenethyl butyrateFL/FR
 phenethyl furoateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
2-phenyl propionaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
3-phenyl propyl alcoholFL/FR
 propyl alcoholFL/FR
 propyl nonanoateFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
 spathulenol 
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 thyme oilFL/FR
 tuberose absoluteFL/FR
gamma-undecalactoneFL/FR
10-undecen-1-olFL/FR
10-undecen-1-yl acetateFL/FR
 vanilla absoluteFL/FR
 verymossFR
 violet decenolFR
 violet methyl carbonateFR
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
potential uses :
 banana
 bean
 blackberry
 cheese blue cheese
 cheese swiss cheese
 cherry
 coffee
 cranberry
 fat
 grape
 herbal
 huckleberry bilberry
 lavender
 leek
 lemon
 marjoram
 mint
 mushroom
 passion fruit
 plum
 soybean
 spearmint
 strawberry
 tropical
 truffle
natural occurrence in :    note
 banana  
data pagebasil flower oil sweet @ 0.02% S
data pagebasil leaf oil sweet (ocimum basilicum) @ 0.02% S
data pagebay leaf oil @ 0.00-0.84% S
data pagebay leaf oil anise @ 0.2% S
data pagebay leaf oil clove @ 2.0% S
data pagebay leaf oil lemon @ 0.7% S
 bean  
data pagebergamot mint oil @ 0.2-1.5% S
 bergamot plant wild S
 bilberry S
 blackberry  
data pagecalamintha nepeta (l.) savi subsp. glandulosa oil greece @ 0.70% S
 cheese swiss cheese  
 cherry sour cherry  
 coffee  
data pagecornmint oil india @ 0.96% S
 cranberry S
 grape  
data pagehyptis spicigera lam. oil mali @ trace-0.20% S
data pagelavandin oil abrialis @ trace% S
data pagelavandin water (lavandula hydrida) @ 0.06% S
data pagelavender oil greece @ 0.08% S
data pagelavender water bulgaria @ 0.31% S
 leek S
 lemon  
data pagelemon verbena oil morocco @ 0.3% S
data pagelemongrass oil morocco @ trace% S
data pagemandarin oil italy @ 0.12% S
data pagemarjoram oil sweet cyprus @ 0.00-0.10% S
data pagemelissa oil slovak republic @ 0.12% S
data pagementha longifolia (l.) huds. oil jordan @ 0.10% S
 mushroom  
 oat groats  
data pageocimum gratissimum l. oil brazil @ 0.08% S
data pageoriganum oil greece @ 0.30% S
data pageorthodon dianthera maxim. oil vietnam @ trace% S
 passion fruit S
data pagepennyroyal oil @ 0.70% S
data pagepennyroyal oil cuba @ 0.41% S
data pagepennyroyal oil spain @ 1.20% S
data pagepennyroyal oil uruguay @ 0.20-1.50% S
data pagepeppermint oil america @ 0.30% S
data pagepeppermint oil CO2 extract @ 0.10% S
data pagepeppermint oil mongolia @ 0.21% S
data pagepetitgrain sweet oil @ 0.75%  
 pimento leaf S
 pork  
data pagerose oil otto bulgaria @ 0.06% S
 soya bean S
data pagespearmint oil america @ 2.09-2.66% S
 strawberry S
data pagethyme absolute @ 0.92% S
data pagethyme oil portuguese @ 0.1% S
data pagethyme oil wild or creeping finland @ 0.10% S
 truffle  

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