CAS 56298-90-9 4-Methyl-2-heptanol (HCID 143345)

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Basic information

CAS: 56298-90-9
Standard SMILES: CCCC(C)CC(C)O
InChIKey: GUHWHNUGIGOSCN-UHFFFAOYSA-N
Molecular formula: C8H18O
Average molar mass: 130.23 g/mol
Monoisotopic mass: 130.1357652

Overview

4-Methyl-2-heptanol is an aliphatic alcohol.

Names & identifiers

Preferred name: 4-Methyl-2-heptanol
IUPAC: 4-methylheptan-2-ol
English name: 4-Methyl-2-heptanol
Molecular formula: C8H18O
Molecular weight: 130.23

Names & synonyms

4-Methyl-2-heptanol4-methylheptan-2-ol2-Heptanol, 4-methyl-DTXSID60875771RefChem:99727DTXCID001013890GUHWHNUGIGOSCN-UHFFFAOYSA-N56298-90-94-methyl-heptan-2-olSCHEMBL1658535SCHEMBL2328421SCHEMBL27841590

Show more names

CHEBI:165509LMFA05000630MFCD00060895AKOS011898637AS-83069E77700EN300-1838736F849309

Database identifiers

CAS: 56298-90-9
PubChem CID: 143345
DTXSID: DTXSID60875771
ChEBI: CHEBI:165509
Nikkaji: J110.657K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 61.6

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

SpringerMaterials PropertiesBoiling point

Solubility1.73 mg/mL at 25 °C

Physicochemical properties

Melting point: -102 °C · -102°C
Boiling point: 171.7 °C · 171.7°C
Density: 0.7989 · 0.7989
refractive index: 1.4225 · 1.4225
pka: 15.21 · 15.21±0.20(Predicted)
Henry's Law Constant: 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
Dielectric constant: 3.63 · 3.6299999999999999
LogP: 2.565 · 2.565 (est)