5-Methyl-1-heptanol
Basic information
- CAS
7212-53-5- Standard SMILES
CCC(C)CCCCO- InChIKey
KFARNLMRENFOHE-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Names & identifiers
- Preferred name
- 5-Methyl-1-heptanol
- IUPAC
- 5-methylheptan-1-ol
- English name
- 5-Methyl-1-heptanol
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
5-Methyl-1-heptanol7212-53-5UNII-W04S9OCX86W04S9OCX86DTXSID40880742RefChem:103087DTXCID00978533(+-)-5-METHYL-1-HEPTANOL5-METHYL-1-HEPTANOL, (+-)-KFARNLMRENFOHE-UHFFFAOYSA-N5-methylheptan-1-ol5-Ethylhexanol
Show more names
(±)-5-methyl-heptan-1-ol1-Heptanol, 5-methyl-
SCHEMBL26539SCHEMBL497377SCHEMBL8394949AKOS006228482(+/-)-5-METHYL-1-HEPTANOL5-METHYL-1-HEPTANOL, (+/-)-DB-053110NS00096161
Database identifiers
- CAS
7212-53-5- PubChem CID
- 138963
- DTXSID
DTXSID40880742- UNII
- W04S9OCX86
- Nikkaji
- J721.244E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 52.5
Physicochemical properties
- Melting point
- -104 °C · -104°C
- Boiling point
- 182.5 °C · 182.5°C
- Density
- 0.8153 · 0.8153
- refractive index
- 1.4272 · 1.4272
- pka
- 15.2 · 15.20±0.10(Predicted)
- Henry's Law Constant
- 1.1 · 1.1×10-1 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
- Dielectric constant
- 7.47 · 7.4699999999999998
- LogP
- 2.82 · 2.820 (est)
- FDA UNII
- 4 S9OCX86 · W04S9OCX86
Chemistry & industry
Applications
Uses5-Ethylhexanol can be used to treat hypertension.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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