1,3-Pentanediol, 2-ethyl-
Basic information
- CAS
29887-11-4- Standard SMILES
CCC(O)C(CC)CO- InChIKey
CMFPYSAYYUSFQC-UHFFFAOYSA-N- Molecular formula
- C7H16O2
- Average molar mass
- 132.2 g/mol
- Monoisotopic mass
- 132.11502975
Names & identifiers
- Preferred name
- 1,3-Pentanediol, 2-ethyl-
- IUPAC
- 2-ethylpentane-1,3-diol
- English name
- 2-ETHYLPENTANE-1,3-DIOL
- Molecular formula
- C7H16O2
- Molecular weight
- 132.2
Names & synonyms
1,3-Pentanediol, 2-ethyl-29887-11-4RefChem:10529702-ethylpentane-1,3-diol2-Ethyl-1,3-pentanediolBRN 20695272-Aethyl-4-methylbutandiol-1,3 [German]2-Aethyl-4-methylbutandiol-1,3SCHEMBL1550212,3-diethyl-1,3-propanediolDTXSID90952342CMFPYSAYYUSFQC-UHFFFAOYSA-N
Database identifiers
- CAS
29887-11-4- PubChem CID
- 207402
- DTXSID
DTXSID90952342
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 63.9
Physicochemical properties
- Melting point
- 44.24 °C · 44.24°C (estimate)
- Boiling point
- 233.16 °C · 233.16°C (rough estimate)
- Density
- 0.9744 · 0.9744 (rough estimate)
- refractive index
- 1.445 · 1.4450 (estimate)
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Compound notes
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