Basic information
- CAS
20286-45-7- Standard SMILES
CCCCCC(CC)OC(=O)CCC- InChIKey
USSKZVIXWTWCGK-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Names & identifiers
- Preferred name
- 3-Octyl butyrate
- IUPAC
- octan-3-yl butanoate
- English name
- 1-ethylhexyl butyrate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
3-octyl butyrate20286-45-7Butanoic acid, 1-ethylhexyl ester1-ethylhexyl butanoateUNII-484AMY2W8G484AMY2W8GButyric acid, 1-ethylhexyl esterEINECS 243-687-43-OCTANOL, BUTYRATEFEMA NO. 44023-OCTYL BUTYRATE [FHFI]DTXSID50864932
Show more names
RefChem:95193DTXCID60813395(+-)-3-OCTYL BUTYRATE3-OCTYL BUTYRATE, (+-)-243-687-41-Ethylhexyl butyrateethylhexyl butyrate2-Heptanol butanoate
Database identifiers
- CAS
20286-45-7、39026-94-3- PubChem CID
- 89307
- DTXSID
DTXSID50864932- UNII
- 484AMY2W8G
- EC Number
- 243-687-4
- Nikkaji
- J280.512J
Properties
Computed structural properties
- XLogP
- 4.2
- 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
- 143
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.858-0.863 (20 °C)
Solubility
Practically insoluble or insoluble in water; soluble in fats and oils
Soluble (in ethanol)
Boiling Point
210.00 °C. @ 760.00 mm Hg
243-245 °C
Refractive Index1.420-1.425
Physical DescriptionColourless liquid; Green herbaceous odour
Physicochemical properties
- Melting point
- -56 °C · -56°C (estimate)
- Boiling point
- 238.06 °C · 238.06°C (estimate)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Butanoic acid, 1-ethylhexyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 1-ethylhexyl ester: INACTIVE
Suppliers2 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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