CAS 114311-73-8 2,4-Heptadiyn-1-ol, 6,6-dimethyl- (HCID 9989322)

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Basic information

CAS: 114311-73-8
Standard SMILES: CC(C)(C)C#CC#CCO
InChIKey: SBNRHJKPVFBTCL-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Names & identifiers

Preferred name: 2,4-Heptadiyn-1-ol, 6,6-dimethyl-
IUPAC: 6,6-dimethylhepta-2,4-diyn-1-ol
English name: 6,6-DiMethyl-2,4-heptadiyn-1-ol
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

114311-73-82,4-Heptadiyn-1-ol, 6,6-dimethyl-DTXSID00433672RefChem:246732DTXCID103845006,6-dimethylhepta-2,4-diyn-1-ol6,6-Dimethyl-2,4-heptadiyn-1-ol1-hydroxy-6,6-dimethyl-2,4-heptadiynestarbld0007092SCHEMBL9362861SBNRHJKPVFBTCL-UHFFFAOYSA-N6,6-Dimethyl-2,4-heptadiyne-1-ol

Show more names

AKOS030254947

Database identifiers

CAS: 114311-73-8
PubChem CID: 9989322
DTXSID: DTXSID00433672

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 217

Physicochemical properties

Boiling point: 85 °C · 85 °C(Press: 0.5 Torr)
Density: 0.964 · 0.964±0.06 g/cm3(Predicted)
solubility: Ethyl Acetate
pka: 12.3 · 12.30±0.10(Predicted)
form: Oil
color: Yellow

Chemistry & industry

Applications

Uses6,6-Dimethyl-2,4-heptadiyn-1-ol is an intermediate int he synthesis of Terbinafine Hydrochloride (T107500), which is a synthetic allylamine antifungal.