(2S,4R)-(-)-2,4-Dimethylheptan-1-ol

HCID 87651

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Basic information

CAS: 18450-74-3
Standard SMILES: CCC[C@@H](C)C[C@H](C)CO
InChIKey: HVRFWRROUIDGQO-BDAKNGLRSA-N
Molecular formula: C9H20O
Average molar mass: 144.25 g/mol
Monoisotopic mass: 144.15141526

Overview

See also: 2,4-Dimethyl-1-heptanol (annotation moved to).

Names & identifiers

Preferred name: (2S,4R)-(-)-2,4-Dimethylheptan-1-ol
IUPAC: (2S,4R)-2,4-dimethylheptan-1-ol

Names & synonyms

(2s,4r)-2,4-dimethylheptan-1-ol(2S,4R)-(-)-2,4-Dimethylheptan-1-ol18450-74-32,4-Dimethyl-1-heptanol, (2S,4R)-7MR5ZA47X6EINECS 242-336-2UNII-7MR5ZA47X6JTV03A25D4DTXSID00171582HVRFWRROUIDGQO-BDAKNGLRSA-N(2s,4r)-(-)-2,4-dimethyl-1-heptanol(2S,4R)-2,4-DIMETHYL-1-HEPTANOL

Show more names

NS000850842,4-DIMETHYLHEPTAN-1-OL, (2S,4R)-1-HEPTANOL, 2,4-DIMETHYL-, (2S,4R)-1-HEPTANOL, 2,4-DIMETHYL-(2S,4R)-(+)-2,4-DIMETHYL-1-HEPTANOL, (2R,4S)-(+/-)-2,4-DIMETHYLHEPTAN-1-OL, (2R,4S)-(+/-)-

Database identifiers

CAS: 18450-74-3
PubChem CID: 87651
DTXSID: DTXSID00171582
UNII: 7MR5ZA47X6、JTV03A25D4
EC Number: 242-336-2
Nikkaji: J101.308D

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 71.1

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