2-Butyl butyrate
Basic information
- CAS
819-97-6- Standard SMILES
CCCC(=O)OC(C)CC- InChIKey
QJHDFBAAFGELLO-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Sec-butyl butyrate is a butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has a role as a metabolite. It is functionally related to a butan-2-ol.
Names & identifiers
- Preferred name
- 2-Butyl butyrate
- IUPAC
- butan-2-yl butanoate
- English name
- sec-butyl butyrate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
sec-Butyl butyrate819-97-6butan-2-yl butanoate2-Butyl butyrateButyric acid, sec-butyl estersec-Butyl n-butyrateButanoic acid, 1-methylpropyl ester1-methylpropyl butanoateSEC-BUTYL BUTANOATEEINECS 212-465-9F3V310161P1-METHYLPROPYL BUTYRATE
Show more names
sec-Butyl Butyrate >sec-Butyl ButyrateButyric acid sec-butyl esterButyric acid 1-methylpropyl ester
CHEBI:87318DTXSID80862426secButyl nbutyrateRefChem:468091DTXCID00811193212-465-9MFCD15072150sec-butylbutyrate
Database identifiers
- CAS
819-97-6- PubChem CID
- 13174
- DTXSID
DTXSID80862426- ChEBI
CHEBI:87318- UNII
- F3V310161P
- EC Number
- 212-465-9
- Nikkaji
- J43.280F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99.4
Experimental & physicochemical properties
SolventsSolvents -> Esters (<C12)
Flavoring AgentsEU Flavoring substances
Physical DescriptionClear, colorless liquid.
Physicochemical properties
- Melting point
- -88.07 °C · -88.07°C (estimate)
- Boiling point
- 152 °C · 152°C(lit.)
- Density
- 0.8836 · 0.8836 (estimate)
- refractive index
- 1.4 · 1.4000-1.4040
- FLAVIS Number
- 9.325 · 09.325 | sec-Butyl butyrate
- form
- clear liquid
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3
- InChIKey
- QJHDFBAAFGELLO-UHFFFAOYSA-N
- SMILES
- C(OC(C)CC)(=O)CCC
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 1-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 1-methylpropyl 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
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 3272
- hs_code
- 2915907098
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_class
- 3
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol.
Suppliers
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Related reactions
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Compound notes
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