EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
BT
 

isopropyl octanoate
octanoic acid, 1-methylethyl ester

Sponsors

CAS Number: 5458-59-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 226-721-2
FDA UNII: GHK5I7U9ZD
Nikkaji Web: J150.386C
MDL: MFCD00059256
CoE Number: 10731
XlogP3: 3.90 (est)
Molecular Weight: 186.29474000
Formula: C11 H22 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
Flavis Number: 09.608 (Old)
DG SANTE Food Flavourings: 09.608 isopropyl octanoate
 
Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity: 0.85300 to 0.85900 25.00 °C.
Pounds per Gallon - (est).: 7.098 to 7.148
Refractive Index: 1.41400 to 1.42000 @ 20.00 °C.
Melting Point: 12.00 to 13.00 °C. @ 760.00 mm Hg
Boiling Point: 214.00 to 215.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.158000 mm/Hg @ 25.00 °C. (est)
Flash Point: 181.00 °F. TCC ( 82.78 °C. )
logP (o/w): 4.196 (est)
Soluble in:
 alcohol
 water, 12.56 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items: note
allyl octanoate
amyl octanoate
isoamyl octanoate
benzyl octanoate
butyl octanoate
isobutyl octanoate
citronellyl octanoate
ortho-cresyl octanoate
para-cresyl octanoate
decyl octanoate
ethyl 4-methyl octanoate
ethyl octanoate
furfuryl octanoate
geranyl octanoate
heptyl octanoate
(E)-2-hexen-1-yl octanoate
(Z)-3-hexen-1-yl octanoate
hexyl octanoate
linalyl octanoate
2-methyl butyl octanoate
methyl octanoate
nonyl octanoate
octyl octanoate
phenethyl octanoate
propyl octanoate
sulfuryl octanoate
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength: medium
 fruity banana coconut cognac
Odor Description:
at 100.00 %.
carao banana coconut cognac
Flavor Type: fruity
 fruity sweet winey
Taste Description:
at 40.00 ppm in water.
fruity sweet winey
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
BOC Sciences
For experimental / research use only.
isoPropyl Octanoate
Inoue Perfumery
isoPROPYL OCTANOATE
Penta International
ISOPROPYL OCTANOATE
Sigma-Aldrich: Aldrich
For experimental / research use only.
isoPropyl Octanoate
Synerzine
isoPropyl Octanoate
TCI AMERICA
For experimental / research use only.
isoPropyl n-Octanoate >97.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for isopropyl octanoate usage levels up to:
  5.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.30 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
 
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): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
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): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000
 
Safety References:
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Flavouring Group Evaluation 63 (FGE.63): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th meeting) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf
Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf
Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Flavouring Group Evaluation 7, Revision 3 (FGE.07Rev3): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 7, Revision 4 (FGE.07Rev4): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 7, Revision 5 (FGE.07Rev5): saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 21606
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 2
 propan-2-yl octanoate
Chemidplus: 0005458593
 
References:
 propan-2-yl octanoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 5458-59-3
Pubchem (cid): 21606
Pubchem (sid): 134985777
Pherobase: View
 
Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
HMDB (The Human Metabolome Database): Search
Export Tariff Code: 2915.90.5000
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
 
Potential Blenders and core components note
For Odor
animal
costus valerolactone
FR
anisic
ethyl para-anisate
FL/FR
caramellic
maple furanone
FL/FR
shoyu furanone
FL/FR
cheesy
2-
heptanone
FL/FR
chemical
iso
butyl formate
FL/FR
propyl propionate
FL/FR
citrus
2-
ethyl-1-hexanol
FL/FR
bitter
orange peel oil brazil
FL/FR
coconut
coconut decanone methyl
FR
coconut naphthalenone
FL/FR
delta-
decalactone
FL/FR
delta-2-
dodecenolactone
FL/FR
delta-
heptalactone
FL/FR
gamma-
heptalactone
FL/FR
hexahydrocoumarin
CS
delta-
nonalactone
FL/FR
gamma-
nonalactone (aldehyde C-18 (so-called))
FL/FR
delta-
octalactone
FL/FR
gamma-
octalactone
FL/FR
tetrahydrojasmone
FR
delta-
undecalactone
FL/FR
wine lactone
FL/FR
coumarinic
phthalide
FL/FR
creamy
creamy lactone
FL/FR
ethereal
butyl acetate
FL/FR
cyclohexyl formate
FL/FR
decyl propionate
FL/FR
ethyl acetate
FL/FR
ethyl formate
FL/FR
iso
propyl acetate
FL/FR
iso
propyl formate
FL/FR
fatty
lauric acid
FL/FR
fermented
iso
butyl decanoate
FL/FR
hexanal diethyl acetal
FL/FR
3-
methyl-1-pentanol
FL/FR
floral
acetophenone
FL/FR
benzyl acetoacetate
FL/FR
benzyl isobutyrate
FL/FR
citronellyl anthranilate
FL/FR
dihydrojasmone lactone
FL/FR
heliotropin
FL/FR
hexenyl cyclopentanone
FR
jasmin lactone (IFF)
FL/FR
linalyl butyrate
FL/FR
2-
pentyl cyclopentanone
FR
rose oil (rosa damascena) russia
FL/FR
rose oil (rosa damascena) turkey
FL/FR
terpinyl valerate
FL/FR
fruity
allyl isovalerate
FL/FR
allyl salicylate
FR
amyl acetate
FL/FR
iso
amyl acetate
FL/FR
amyl butyrate
FL/FR
amyl heptanoate
FL/FR
iso
amyl hexanoate
FL/FR
iso
amyl octanoate
FL/FR
iso
amyl propionate
FL/FR
iso
butyl acetoacetate
FL/FR
butyl butyrate
FL/FR
cyclohexyl isovalerate
FL/FR
cyclohexyl propionate
FL/FR
gamma-
decalactone
FL/FR
ethyl 3-(2-furyl) propanoate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
ethyl benzoyl acetate
FL/FR
2-
ethyl butyl acetate
FL/FR
ethyl butyrate
FL/FR
ethyl heptanoate
FL/FR
ethyl isovalerate
FL/FR
ethyl lactate
FL/FR
ethyl propionate
FL/FR
(E,E)-
ethyl sorbate
FL/FR
furfuryl acetate
FL/FR
4-
heptanone
FL/FR
2-
hexen-1-ol
FL/FR
4-
hydroxybenzyl alcohol
FL/FR
linalyl isobutyrate
FL/FR
menthyl isovalerate
FL/FR
methyl (Z)-5-octenoate
FL/FR
methyl 4-methyl valerate
FL/FR
methyl anthranilate
FL/FR
methyl heptanoate
FL/FR
2-
pentyl butyrate
FL/FR
prenyl acetate
FL/FR
iso
propyl 2-methyl butyrate
FL/FR
propyl butyrate
FL/FR
propyl hexanoate
FL/FR
strawberry glycidate 2
FL/FR
tropical ionone
FL/FR
vanilla carboxylate
FL/FR
green
alpha-
decalactone
FL/FR
(E)-2-
hexen-1-yl formate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
3-
hexenyl acetate
FL/FR
hexyl isobutyrate
FL/FR
2-
octen-1-ol
FL/FR
(E)-2-
octen-1-ol
FL/FR
herbal
anthemis nobilis flower oil roman
FL/FR
2-
pentyl acetate
FL/FR
soapy
ethyl undecanoate
FL/FR
spicy
methyl heptadienone
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
tonka
6-
amyl-alpha-pyrone
FL/FR
gamma-
hexalactone
FL/FR
7-
methyl coumarin
CS
mint lactone
FL/FR
whiskey lactone
FL/FR
tropical
delta-
dodecalactone
FL/FR
glyceryl 5-hydroxydecanoate
FL/FR
glyceryl 5-hydroxydodecanoate
FL/FR
waxy
iso
amyl decanoate
FL/FR
1-
dodecanol
FL/FR
ethyl decanoate
FL/FR
methyl laurate
FL/FR
myristyl alcohol
FL/FR
2-
tridecanone
FL/FR
undecanoic acid
FL/FR
For Flavor
No flavor group found for these
sec-
butyl acetate
FL
iso
butyl decanoate
FL/FR
coconut naphthalenone
FL/FR
alpha-
decalactone
FL/FR
decyl propionate
FL/FR
diethyl maleate
FL
dimethyl benzofuranone
FL
delta-2-
dodecenolactone
FL/FR
hexanal diethyl acetal
FL/FR
3-
hexenyl acetate
FL/FR
jasmin lactone (IFF)
FL/FR
lauric acid
FL/FR
massoia bark oil
FL
myristyl alcohol
FL/FR
4-
octen-3-one
FL
(R)-
tonka furanone
FL
wine lactone
FL/FR
benzyl acetoacetate
FL/FR
acidic
acidic
(E)-2-
hexenoic acid
FL
anise
ethyl para-anisate
FL/FR
caramellic
maple furanone
FL/FR
shoyu furanone
FL/FR
cheesy
2-
heptanone
FL/FR
cherry
heliotropin
FL/FR
coconut
delta-
decalactone
FL/FR
(R)-
massoia lactone
FL
6-
methyl coumarin
FL
gamma-
nonalactone (aldehyde C-18 (so-called))
FL/FR
delta-
octalactone
FL/FR
coumarinic
phthalide
FL/FR
creamy
6-
amyl-alpha-pyrone
FL/FR
creamy lactone
FL/FR
5,5-
dibutyl dihydrofuran-2(3H)-one
FL
delta-
dodecalactone
FL/FR
glyceryl 5-hydroxydecanoate
FL/FR
glyceryl 5-hydroxydodecanoate
FL/FR
gamma-
hexalactone
FL/FR
mint lactone
FL/FR
delta-
nonalactone
FL/FR
delta-
undecalactone
FL/FR
dairy
methyl (Z)-5-octenoate
FL/FR
2-
pentyl acetate
FL/FR
estery
furfuryl acetate
FL/FR
ethereal
butyl acetate
FL/FR
ethyl acetate
FL/FR
ethyl formate
FL/FR
iso
propyl acetate
FL/FR
fatty
2-
ethyl-1-hexanol
FL/FR
2-
octen-1-ol
FL/FR
(E)-2-
octen-1-ol
FL/FR
2-
tridecanone
FL/FR
floral
linalyl butyrate
FL/FR
linalyl isobutyrate
FL/FR
rose oil (rosa damascena) russia
FL/FR
rose oil (rosa damascena) turkey
FL/FR
tropical ionone
FL/FR
fruity
allyl isovalerate
FL/FR
amyl acetate
FL/FR
iso
amyl acetate
FL/FR
amyl butyrate
FL/FR
amyl heptanoate
FL/FR
iso
amyl hexanoate
FL/FR
iso
amyl octanoate
FL/FR
iso
amyl propionate
FL/FR
benzyl isobutyrate
FL/FR
iso
butyl acetoacetate
FL/FR
butyl butyrate
FL/FR
citronellyl anthranilate
FL/FR
cyclohexyl isovalerate
FL/FR
cyclohexyl propionate
FL/FR
gamma-
decalactone
FL/FR
ethyl 3-(2-furyl) propanoate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
ethyl benzoyl acetate
FL/FR
2-
ethyl butyl acetate
FL/FR
ethyl butyrate
FL/FR
ethyl heptanoate
FL/FR
ethyl isovalerate
FL/FR
ethyl lactate
FL/FR
ethyl propionate
FL/FR
(E,E)-
ethyl sorbate
FL/FR
2-
furyl pentyl ketone
FL
4-
heptanone
FL/FR
2-
hexen-1-ol
FL/FR
4-
hydroxybenzyl alcohol
FL/FR
menthyl isovalerate
FL/FR
methyl 4-methyl valerate
FL/FR
methyl anthranilate
FL/FR
methyl heptanoate
FL/FR
(E,E)-
methyl sorbate
FL
bitter
orange peel oil brazil
FL/FR
2-
pentyl butyrate
FL/FR
prenyl acetate
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
iso
propyl 2-methyl butyrate
FL/FR
propyl butyrate
FL/FR
iso
propyl formate
FL/FR
propyl hexanoate
FL/FR
strawberry glycidate 2
FL/FR
terpinyl valerate
FL/FR
vanilla carboxylate
FL/FR
green
cyclohexyl formate
FL/FR
(E)-2-
heptenal
FL
(E)-2-
hexen-1-yl valerate
FL/FR
hexyl isobutyrate
FL/FR
methyl heptadienone
FL/FR
4-
methyl-2-pentenal
FL
herbal
anthemis nobilis flower oil roman
FL/FR
lactonic
gamma-
heptalactone
FL/FR
delta-
heptalactone
FL/FR
gamma-
octalactone
FL/FR
powdery
acetophenone
FL/FR
rummy
iso
butyl formate
FL/FR
(E)-2-
hexen-1-yl formate
FL/FR
soapy
1-
dodecanol
FL/FR
sulfurous
S-
ethyl thioacetate
FL
tropical
propyl propionate
FL/FR
waxy
iso
amyl decanoate
FL/FR
dihydrojasmone lactone
FL/FR
ethyl decanoate
FL/FR
ethyl undecanoate
FL/FR
methyl laurate
FL/FR
undecanoic acid
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
woody
whiskey lactone
FL/FR
 
Potential Uses:
 bananaFR
 chocolate cacao 
 pina coladaFR
 
Occurrence (nature, food, other): note
 cheese bleu cheese
Search PMC Picture
 nectarine
Search PMC Picture
 strawberry wild strawberry fruit
Search Trop Picture
 
Synonyms:
 octanoic acid 1-methyl ethyl ester
 octanoic acid 1-methylethyl ester
 octanoic acid isopropyl ester
N-octanoic acid isopropyl ester
 octanoic acid, 1-methylethyl ester
 propan-2-yl octanoate
isopropyl caprylate
isopropyl N-octanoate
 

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