2-octanol
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IUPAC name :octan-2-ol
InChI :InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChIKey :SJWFXCIHNDVPSH-UHFFFAOYAI
SMILES :CCCCCCC(C)O
cas number :123-96-6
(EINECS) number :204-667-0
fema number :2801
coe number :71
jecfa number :289
fl. number :02.022
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 : 3.00
molecular weight : 130.2279200 (IUPAC)
formula :C8 H18 O
BioActivity Analysis :78845
pherobase floral:view
NMR Predictor :Predict
 
 
IUPAC name :(2R)-octan-2-ol
InChI :InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1
InChIKey :SJWFXCIHNDVPSH-MRVPVSSYBB
SMILES :CCCCCC[C@@H](C)O
cas number :5978-70-1
(EINECS) number :227-777-0
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 : 3.00
molecular weight : 130.2279200 (IUPAC)
formula :C8 H18 O
NMR Predictor :Predict
 
 
IUPAC name :(2S)-octan-2-ol
InChI :InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKey :SJWFXCIHNDVPSH-QMMMGPOBBZ
SMILES :CCCCCC[C@H](C)O
cas number :6169-06-8
(EINECS) number :228-213-6
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 : 3.00
molecular weight : 130.2279200 (IUPAC)
formula :C8 H18 O
NMR Predictor :Predict
 
 
export tariff code :2905.15.0000
fda reg :172.515
176.180
176.210
Suppliers :
Cargill :2-OCTANOL
natural, Kosher
Odor:  Fatty, Oily, Earthly
Penta :2-octanol
Penta :2-octanol
natural
SAFC Global® :2-Octanol
≥97%, Kosher
Odor:  oily; earthy
organoleptics :
odor type :spicy
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		fresh spicy green woody herbal earthy
Luebke, William tgsc, (1986)
odor sample from :Nickstadt Moeller, Inc.
substantivity :12  Hour(s)
properties :
appearence :colorless clear oily liquid
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.81000 to 0.82000 @ 25.00 °C.
pounds per gallon - calc. : 6.740 to 6.823
refractive index :1.41800 to 1.42800 @ 20.00 °C.
melting point : -38.00 to -37.00 °C. @ 760.00 mm Hg
boiling point : 179.00 to 181.00 °C. @ 760.00 mm Hg
vapor pressure :0.24200 mm/Hg @ 25.00 °C.
flash point : 160.00  °F.  TCC  ( 71.11 °C. )
logP (o/w) : 2.90
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
R 41 - Risk of serious damage to 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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    3200.00  mg/kg
(Patty et al., 1935)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :11.00 (μg/capita/day)
Structure Class :I
 
recommendation for 2-octanol fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 2-octanol flavor usage levels up to :
  4.0000 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
NIOSH International Chemical Safety Cards :search
NLM Hazardous Substances Data Bank :search
Cancer Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
octan-2-ol
(EINECS) number :204-667-0
RTECS :123-96-6
chemidplus :000123966
EPA Substance Registry Services :123-96-6
dtp/nci :14759
 
 
 
(2R)-octan-2-ol
(EINECS) number :227-777-0
chemidplus :005978701
EPA Substance Registry Services :5978-70-1
 
 
 
(2S)-octan-2-ol
(EINECS) number :228-213-6
chemidplus :006169068
EPA Substance Registry Services :6169-06-8
references :
Leffingwell :chirality
 
octan-2-ol
fl. number :02.022
jecfa number :289
NIST Chemistry WebBook :1647181739
pubchem :173324
Flavornet :123-96-6
 
(2R)-octan-2-ol
NIST Chemistry WebBook :3658171028
pubchem :657066
 
(2S)-octan-2-ol
NIST Chemistry WebBook :3381142930
pubchem :165200
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-capryl alcohol
sec-capryl alcohol
2-caprylic alcohol
sec-caprylic alcohol
 hexyl methyl carbinol
2-hydroxy-N-octane
2-hydroxyoctane
1-methyl heptyl alcohol
 methyl hexyl carbinol
1-methyl-1-heptanol
 octan-2-ol
(1)-octan-2-ol
N-octan-2-ol
2-octyl alcohol
beta-octyl alcohol
S-octyl alcohol
soluble in :
 alcohol
 dipropylene glycol
 water, 1120 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 amyl formateFL/FR
 apple ketalFL/FR
 basil oilFL/FR
 basil oil CO2 sweetFL/FR
 bergoxaneFR
 bicyclogermacrene 
 birch bud oilFL/FR
 birch oil sweet americaFL/FR
 bornyl formateFL/FR
isobornyl formateFL/FR
 bornyl salicylateFR
isobutyl angelateFL/FR
beta-cadinene 
alpha-campholenic aldehydeFL/FR
 carrot leaf oilFR
 carrot seed oilFL/FR
 carrot seed oil spainFR
 carrot weed oilFL/FR
4-carvomenthenolFL/FR
 cinnamaldehyde dimethyl acetalFL/FR
 cinnamyl alcoholFL/FR
 coriander oleoresinFL
 cumin seed absoluteFL/FR
 currant bud absolute blackFL/FR
isocyclocitralFL/FR
isocyclogeraniolFR
 cyperus root oilFR
 cypress oilFR
 dihydro-alpha-iononeFL/FR
 dihydro-beta-iononeFL/FR
isodihydrolavandulalFL/FR
 dihydroxyacetophenoneFL
 dill weed oilFL/FR
 dill weed oil cubaFL/FR
 dill weed oil reunionFL/FR
(E+Z)-4,8-dimethyl-3,7-nonadien-2-yl acetateFL
 dodecanal dimethyl acetalFL/FR
 elemi oilFL/FR
alpha-elemolFL/FR
 epoxy-2-decenalFL
beta-eudesmol 
isoeugenyl formateFL/FR
alpha-fencholFL/FR
dextro-fenchoneFL/FR
 fennel seed oilFL/FR
 fern absolute 
 fir balsam absoluteFR
 fir needle oilFL/FR
 fresh nitrileFR
 furfuryl hexanoateFL
 galbanum oilFL/FR
 galbanum oleoresinFL
 galbanum resinoidFR
 geranium oilFL/FR
 germacrene B 
 green acetateFR
 guaiyl acetateFL/FR
delta-heptalactoneFL/FR
 heptanal cyclic propylene acetalFL/FR
 heptanolFL/FR
3-heptanoneFL/FR
2-hepten-1-alFL/FR
2-heptyl furanFL
 herbal norbornaneFR
(E,E)-2,4-hexadien-1-alFL
 hexanalFL/FR
(E)-2-hexen-1-yl salicylateFR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl (E)-2-hexenoateFL
alpha-hexyl cinnamaldehyde dimethyl acetal 
 hop absoluteFL/FR
 hop oilFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 karo karounde absoluteFR
 linaloolFL/FR
 linalool oxideFL/FR
 lychee mercaptan acetateFL/FR
para-methyl hydratropaldehydeFL/FR
bis(methyl thio) methaneFL
alpha-methylene citronellalFR
 mimosa concrete franceFR
 neroli ketoneFL/FR
(E,Z)-2,6-nonadien-1-alFL/FR
(Z)-6-nonen-1-alFL/FR
1-nonen-3-olFL/FR
 nonisyl formateFR
 oakmoss absoluteFL/FR
 oakmoss oilFR
beta-ocimeneFL/FR
 ocimene quintoxideFL/FR
(E,E)-2,4-octadien-1-alFL
 octanal diethyl acetalFL/FR
 octanal propylene glycol acetalFL/FR
(E)-2-octen-1-yl acetateFL/FR
 octen-1-yl cyclopentanoneFL/FR
 octyl acetateFL/FR
3-octyl acetateFL/FR
 octyl isobutyrateFL/FR
 orange leaf absoluteFL/FR
 orris hexanoneFR
 orris root concreteFL/FR
 peanut oxazoleFL
2-pentyl furanFL/FR
2-phenyl propyl acetateFL/FR
2-phenyl propyl alcoholFL/FR
 phenyl propyl phenyl acetateFL/FR
1-phenyl-2-pentanolFL/FR
 pinacolFL/FR
alpha-pineneFL/FR
isopulegolFL/FR
 rose absoluteFL/FR
 spruce needle absoluteFL/FR
beta-terpineolFL/FR
 terpinyl propionateFL/FR
alpha-thujene 
 thyme absoluteFL/FR
 tricyclo(5.2.1.02,6)dec-3-enyl acetateFR
 turmeric oleoresinFL
 undecanalFL/FR
 valerian absoluteFL/FR
 valerian root oilFL/FR
 valerian root oil chinaFL/FR
 valerian root oil CO2 extract chinaFL/FR
 vetiver oilFL/FR
potential uses :
 earth humus
 geranium
 green
 herbal
 lavender
 mint
 spice
 woody
natural occurrence in :    note
 geranium  
data pagekachur oil @ 0.10% S
 lavender  
 mint  
data pagerue oil china @ 0.02% S

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