Isobutyl octanoate
Basic information
- CAS
5461-06-3- Standard SMILES
CCCCCCCC(=O)OCC(C)C- InChIKey
CFQRBRGFNFRMBD-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
Isobutyl octanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isobutyl octanoate
- IUPAC
- 2-methylpropyl octanoate
- English name
- N-CAPRYLIC ACID ISOBUTYL ESTER
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
Isobutyl octanoateIsobutyl caprylate2-methylpropyl octanoaten-Caprylic acid isobutyl esterOctanoic acid, isobutyl esteriso-Butyl caprylateOctanoic acid, 2-methylpropyl ester6GT8657GUFiso-Butyl n-octanoateNSC-23943Isobutyl caprylate (natural)UNII-6GT8657GUF
Show more names
ISOBUTYL N-OCTANOATEBitter isobutylIsobutyln-Octanoate>2-methylpropyl octanoateIsobutyl n-OctanoateISOBUTYL CAPRYLATE, NATURALCaprylic acid isobutyl ester
DTXSID3063916EINECS 226-744-8NSC 23943AI3-31003Isobutyl caprylic acidIsobutyl octanoic acidRefChem:1490952-Methylpropyl octanoic acid
Database identifiers
- CAS
5461-06-3- PubChem CID
- 79582
- DTXSID
DTXSID3063916- ChEBI
CHEBI:179748- UNII
- 6GT8657GUF
- EC Number
- 226-744-8
- Nikkaji
- J147.578I
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 231.9 · 231.9±8.0 °C(Predicted)
- Density
- 0.86 · 0.86
- refractive index
- 1.421 to · 1.4210 to 1.4240
- FLAVIS Number
- 9.593 · 09.593 | Isobutyl octanoate
- Flash point
- 108 °C · 108 °C
- solubility
- Insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol and oils.
- form
- clear liquid
- color
- Colorless to Light yellow
- Odor
- Mild-herbaceous-woody, but overall fruity-oily odor with a faint, winey undertone.
- Odor Type
- fruity
- LogP
- 4.705 · 4.705 (est)
- FDA UNII
- 6 GT8657GUF · 6GT8657GUF
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Octanoic acid, 2-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, 2-methylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- hs_code
- 2915.90.5050
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationOctanoic acid, 2-methylpropyl ester: ACTIVE
Applications
UsesMild-herbaceous-woody, but overall fruity-oily odor with a faint, winey undertone. Occasionally used in perfumes as a modifying fruity topnote in Oriental bases or as a new type fruit y note in novelty fragrances. Used in flavor compositions for Apricot, Cognac, Grape imitation flavors, etc.
Additional notes
DefinitionChEBI: Isobutyl octanoate is a fatty acid ester.
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Compound notes
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