2-Ethylhexyl valerate
Basic information
- CAS
5451-87-6- Standard SMILES
CCCCC(=O)OCC(CC)CCCC- InChIKey
FSJUXYZQJUNUBZ-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Names & identifiers
- Preferred name
- 2-Ethylhexyl valerate
- IUPAC
- 2-ethylhexyl pentanoate
- English name
- 2-ethylhexyl valerate
- Molecular formula
- C13H26O2
- Molecular weight
- 214.34
Names & synonyms
2-Ethylhexyl valerate5451-87-6EINECS 226-688-4NSC 21872RefChem:86993226-688-42-Ethylhexyl pentanoatePentanoic acid, 2-ethylhexyl esterpentanoic acid 2-ethylhexyl esterValeric acid, 2-ethylhexyl esterstarbld00086392-Ethylhexyl pentanoate #
Show more names
Valeric acid 2-ethylhexyl ester
orb2664737orb2900335SCHEMBL3849332SCHEMBL11249590DTXSID201314822FAA45187NSC21872MFCD32687844
Database identifiers
- CAS
5451-87-6- PubChem CID
- 95571
- DTXSID
DTXSID201314822- EC Number
- 226-688-4
- Nikkaji
- J210.503I
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- -42.3 °C · -42.3°C (estimate)
- Boiling point
- 254.49 °C · 254.49°C (estimate)
- Density
- 0.8629 · 0.8629 (estimate)
- refractive index
- 1.4 · 1.4000 (estimate)
- LogP
- 5.215 · 5.215 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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