CAS 5240-32-4 Cyclohexanol, 1-ethynyl-, 1-acetate (HCID 78903)

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Basic information

CAS: 5240-32-4
Standard SMILES: C#CC1(OC(C)=O)CCCCC1
InChIKey: YASSLXHVJQGNOK-UHFFFAOYSA-N
Molecular formula: C10H14O2
Average molar mass: 166.22 g/mol
Monoisotopic mass: 166.09937969

Names & identifiers

Preferred name: Cyclohexanol, 1-ethynyl-, 1-acetate
IUPAC: (1-ethynylcyclohexyl) acetate
English name: 1-Ethynyl cyclohexanyl acetate
Molecular formula: C10H14O2
Molecular weight: 166.22

Names & synonyms

1-Ethynylcyclohexyl acetate5240-32-41-Acetoxy-1-ethynylcyclohexaneCyclohexanol, 1-ethynyl-, acetate1-Ethynylcyclohexanol acetateCyclohexanol, 1-ethynyl-, 1-acetateN95BG68JVKNSC-22257DTXSID40863510ENT-7068RefChem:428949DTXCID90812114

Show more names

Nsc22257HERBACET NO. 1Wln: L6tj aov1 A1uu11-ethynylcyclohexylacetate1-ethynylcyclohexanolacetate1-ethynyl-cyclohexanoacetate1-Ethynyl cyclohexanyl acetate

226-040-0(1-ethynylcyclohexyl) acetateENT 7068EINECS 226-040-0NSC 22257BRN 2045236acorn acetateAI3-07068

Database identifiers

CAS: 5240-32-4
PubChem CID: 78903
DTXSID: DTXSID40863510
UNII: N95BG68JVK
EC Number: 226-040-0
Nikkaji: J55.432D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 215

Physicochemical properties

Boiling point: 254.44 °C · 254.44°C (rough estimate)
Density: 1.006 · 1.0060 (rough estimate)
vapor pressure: 22.6 Pa · 22.6Pa at 24℃
refractive index: 1.4778 · 1.4778 (estimate)
Odor: 100 % · at 100.00 %. natural acorn dry oak leaves hay woody immortelle herbal
Odor Type: herbal
Water Solubility: 738.7 mg/L · 738.7mg/L at 24℃
LogP: 2.8 at · 2.8 at 25℃
EWG's Food Scores: 1 · 1
FDA UNII: 95 BG68JVK · N95BG68JVK
EPA Substance Registry System: 1 · Cyclohexanol, 1-ethynyl-, acetate (5240-32-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H412
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P273-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H412
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312-P330-P501-P273-P501-P264-P280-P302+P352-P321-P332+P313-P362