2-Isopropyl-5-methyl-1-heptanol
Basic information
- CAS
91337-07-4- Standard SMILES
CCC(C)CCC(CO)C(C)C- InChIKey
QKPITXQYXIOHTB-UHFFFAOYSA-N- Molecular formula
- C11H24O
- Average molar mass
- 172.31 g/mol
- Monoisotopic mass
- 172.18271539
Overview
2-isopropyl-5-methyl-1-heptanol is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane.
Names & identifiers
- Preferred name
- 2-Isopropyl-5-methyl-1-heptanol
- IUPAC
- 5-methyl-2-propan-2-ylheptan-1-ol
- English name
- 2-ISOPROPYL-5-METHYL-1-HEPTANOL
- Molecular formula
- C11H24O
- Molecular weight
- 172.31
Names & synonyms
2-Isopropyl-5-methyl-1-heptanolCHEBI:84281RefChem:10635465-methyl-2-propan-2-ylheptan-1-ol91337-07-45-methyl-2-(propan-2-yl)heptan-1-olSCHEMBL28579506QKPITXQYXIOHTB-UHFFFAOYSA-NDTXSID501367218Q271576455-Methyl-2-(1-methylethyl)-1-heptanol1-Heptanol, 5-methyl-2-(1-methylethyl)-
Database identifiers
- CAS
91337-07-4- PubChem CID
- 545941
- DTXSID
DTXSID501367218- ChEBI
CHEBI:84281- Nikkaji
- J1.406.686A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 99.2
Physicochemical properties
- Boiling point
- 93 °C · 93 °C(Press: 3 Torr)
- Density
- 0.825 · 0.825±0.06 g/cm3(Predicted)
- pka
- 15 · 15.00±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 2-isopropyl-5-methyl-1-heptanol is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane.
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