CAS 2160-94-3 3-Cyclohexene-1,1-dimethanol (HCID 16544)

Substructure search Find similar structures

Basic information

CAS: 2160-94-3
Standard SMILES: OCC1(CO)CC=CCC1
InChIKey: YXEBFFWTZWGHEY-UHFFFAOYSA-N
Molecular formula: C8H14O2
Average molar mass: 142.198 g/mol
Monoisotopic mass: 142.09937969

Names & identifiers

Preferred name: 3-Cyclohexene-1,1-dimethanol
IUPAC: (Cyclohex-3-ene-1,1-diyl)dimethanol
English name: 3-Cyclohexene-1,1-dimethanol
Molecular formula: C8H14O2
Molecular weight: 142.2

Names & synonyms

3-Cyclohexane-1,1-dimethanol3-Cyclohexene-1,1-dimethanolcyclohex-2-ene-1,1-dimethanol3-Cyclohexene-1,1-bismethanol1-Cyclohexene-4,4-bismethanol3-Cyclohexene-1.1-dimethanol 1G3-Cyclohexene-1,1-dimethanol,98%3-CYCLOHEXENE-1,1-DIMETHANOL 98%3-cyclohexene-1-ylidenedimethanolCyclohex-3-ene-1,1-diyldimethanol

Database identifiers

CAS: 2160-94-3
PubChem CID: 16544
DTXSID: DTXSID40175968
EC Number: 218-481-2
Nikkaji: J72.728H

Properties

Physicochemical properties

Melting point: 88 · 88-90 °C(lit.)
Boiling point: 115 °C · 115 °C (0.4 mmHg)
Density: 1.0037 · 1.0037 (rough estimate)
refractive index: 1.4504 · 1.4504 (estimate)
storage temp.: 2 · 2-8°C
pka: 14.66 · 14.66±0.10(Predicted)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P301+P312-P362+P364
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 36 · 36
WGK Germany: 3 · 3
RTECS: 6050000 · GW6050000
HS Code: 2906190090 · 2906190090
Toxicity: 50 · guinea pig,LD50,oral,2150mg/kg (2150mg/kg),"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 27, 1982.

Safety & regulation

Safety data

wgk: 3
rtecs: GW6050000
hs_code: 2906190090
Toxicity: guinea pig,LD50,oral,2150mg/kg (2150mg/kg),"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 27, 1982.
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Hazard statements: H319-H335-H302+H312+H332-H315
Precautionary statements: P280-P301+P312-P362+P364