Basic information
- CAS
60415-61-4- Standard SMILES
CCCC(=O)OC(C)CCC- InChIKey
DJOCFLQKCMWABC-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
1-Methylbutyl butanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- 2-Pentyl butanoate
- IUPAC
- pentan-2-yl butanoate
- English name
- 2-PENTYL BUTYRATE
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
2-Pentyl butyrate60415-61-42-Pentyl butanoateButanoic acid, 1-methylbutyl esterO5709B244UFEMA NO. 3893RefChem:1064106262-226-8pentan-2-yl butanoate1-Methylbutyl butanoatesec-Amyl butyrate1-Methylbutyl butyrate
Show more names
butanoicacid,1-methylbutylesterBUTTERSAEURE-2-PENTYLESTER 99% (GC)
BUTYRIC ACID, sec-PENTYL ESTERButanoic acid, 2-pentyl esterUNII-O5709B244UEINECS 262-226-8AI3-337001-Methylbutyl butyrate #2-Pentyl butyrate, >98%SCHEMBL3099673
Database identifiers
- CAS
60415-61-4- PubChem CID
- 43263
- DTXSID
DTXSID50866810- ChEBI
CHEBI:179875- UNII
- O5709B244U
- Nikkaji
- J77.612B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.862-0.868
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; 50% soluble in heptane or triacetin
50% soluble in ethanol (in ethanol)
Boiling Point
185.00 to 186.00 °C. @ 760.00 mm Hg
185-186 °C
Refractive Index1.409-1.415
Physical DescriptionColourless liquid; strong penetrating odour
Physicochemical properties
- Melting point
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 Information
Chemical: Butanoic acid, 1-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 1-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Safety data
- wgk
- 3
- ridadr
- UN 3272 3/PG 3
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H226
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReported present in banana, purple passion fruit, juice and strawberry.
Suppliers5 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: 1-Methylbutyl butanoate is a fatty acid ester.
Related reactions
1 records
Compound notes
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