Butyl octanoate
Basic information
- CAS
589-75-3- Standard SMILES
CCCCCCCC(=O)OCCCC- InChIKey
PSXNDMJWRZYVTM-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
Butyl octanoate is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It is functionally related to a butan-1-ol.
Names & identifiers
- Preferred name
- Butyl octanoate
- IUPAC
- butyl octanoate
- English name
- Butyl caprylate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
BUTYL OCTANOATEButyl caprylate589-75-3n-Butylcaprylaten-Butyl octanoateOctanoic acid, butyl esterNSC-237404I64Y9N2WODTXSID0060432CHEBI:87380RefChem:122284DTXCID1042495
Show more names
Bitter-butylButyloctanoatN-BUTYL CAPRYLATEN-BUTYL N-OCTANOATEButyln-Octanoate>octanoicacidbutylester
209-659-0EBK588Q27TButyl n-OctanoateCaprylic acid n-butyl esterOctanoic acid butyl estern-Caprylic acid n-butyl esterMFCD00048918Butyl octanoate, AldrichCPR
Database identifiers
- CAS
589-75-3- PubChem CID
- 11517
- DTXSID
DTXSID0060432- ChEBI
CHEBI:87380- UNII
- 4I64Y9N2WO
- EC Number
- 209-659-0
- Nikkaji
- J94.996E
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Butyl octanoate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -42.9 °C · -42.9°C
- Boiling point
- 245 °C · 245 °C
- Density
- 0.86 · 0.86
- refractive index
- 1.423 · 1.4230-1.4260
- FLAVIS Number
- 9.209 · 09.209 | Butyl octanoate
- Flash point
- 124 °C · 124 °C
- storage temp.
- 20 °C · −20°C
- solubility
- Insoluble in water, soluble in alcohol and oils
- form
- clear liquid
- color
- Colorless to Almost colorless
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 99.3% (137 of 138) of all reports.
Not Classified
Aggregated GHS information provided per 138 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Octanoic acid, butyl ester
Octanoic acid, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, butyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
- hs_code
- 2915.60.5000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationOctanoic acid, butyl ester: ACTIVE
Applications
UsesFruity-green, slightly oily and floral. Refreshing fruity, slightly green taste. Used in flavour compositions for imitation Apple, Cognac, Gooseberry, Wine, Pear, etc.
Additional notes
DefinitionChEBI: An octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol.
Suppliers
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Related reactions
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Compound notes
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