Basic information
- CAS
5458-61-7- Standard SMILES
CCCCCCCC(=O)OC(C)CC- InChIKey
YLQZZVGQNWNEFP-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Names & identifiers
- Preferred name
- Sec-butyl octanoate
- IUPAC
- butan-2-yl octanoate
- English name
- butan-2-yl octanoate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
butan-2-yl octanoateSec-butyl octanoate5458-61-72-butyl octanoateSec-butyl octanoate #Octanoic acid, 2-butyl esterSCHEMBL3504173DTXSID10281984YLQZZVGQNWNEFP-UHFFFAOYSA-NNSC23741NSC 23741NSC-23741
Show more names
Octanoic acid, 1-Methylpropyl ester
Database identifiers
- CAS
5458-61-7- PubChem CID
- 229784
- DTXSID
DTXSID10281984- Nikkaji
- J1.383.422I
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
- 143
Physicochemical properties
- Boiling point
- 231.9 · 231.9±8.0 °C(Predicted)
- Density
- 0.869 · 0.869±0.06 g/cm3(Predicted)
- LogP
- 4.705 · 4.705 (est)
Chemistry & industry
Suppliers2 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [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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