Basic information
- CAS
5451-85-4- Standard SMILES
CCCCCCCCOC(=O)CCCC- InChIKey
OUYCCOBIJYUMAK-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Overview
Octyl valerate has been reported in Heracleum dissectum with data available.
Names & identifiers
- Preferred name
- Octyl valerate
- IUPAC
- octyl pentanoate
- English name
- octyl valerate
- Molecular formula
- C13H26O2
- Molecular weight
- 214.34
Names & synonyms
Octyl valerateOctyl pentanoate5451-85-4Valeric acid, octyl esterAI3-30577EINECS 226-687-9DTXSID00202926NSC 21870RefChem:167900DTXCID30125417226-687-9OUYCCOBIJYUMAK-UHFFFAOYSA-N
Show more names
Nsc21870Valeric acid octyl ester
Pentanoic acid, octyl ester55H4EAM9WANSC-21870pentanoic acid octyl esterOctyl pentanoate #UNII-55H4EAM9WASCHEMBL523278SCHEMBL6882257
Database identifiers
- CAS
5451-85-4- PubChem CID
- 79545
- DTXSID
DTXSID00202926- UNII
- 55H4EAM9WA
- EC Number
- 226-687-9
- Nikkaji
- J210.502K
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 11
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -42.3 °C · -42.3°C
- Boiling point
- 261.6 °C · 261.6°C
- Density
- 0.8615 · 0.8615
- refractive index
- 1.4273 · 1.4273
- LogP
- 5.371 · 5.371 (est)
- FDA UNII
- 55 H4EAM9WA · 55H4EAM9WA
Chemistry & industry
Suppliers4 total
吉良化学21-62165282 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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