CAS 822-67-3 2-Cyclohexen-1-OL (HCID 13198)

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Basic information

CAS: 822-67-3
Standard SMILES: OC1C=CCCC1
InChIKey: PQANGXXSEABURG-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.14 g/mol
Monoisotopic mass: 98.07316494

Names & identifiers

Preferred name: 2-Cyclohexen-1-OL
IUPAC: cyclohex-2-en-1-ol
English name: 2-CYCLOHEXEN-1-OL
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

2-CYCLOHEXEN-1-OL822-67-3cyclohex-2-enolcyclohex-2-en-1-ol2-Cyclohexenol2-Cyclohexene-1-ol3-Hydroxycyclohexene1-Cyclohexen-3-olCyclohexen-3-olMFCD00001570Cyclohex-2-ene-1-olCHEMBL4787259

Show more names

Cyclohexenol2-CYCLOHEXEN-1-O1

1,2,3,4-TetrahydrophenolCyclohexen-3-ol (VAN)NSC64656EINECS 212-501-3NSC 646562-aCyclohexen-a1-aolrac-2-cyclohexen-1-olracemic cyclohex-2-enol

Database identifiers

CAS: 822-67-3
PubChem CID: 13198
DTXSID: DTXSID00870780
ChEMBL: CHEMBL4787259
EC Number: 212-501-3
Nikkaji: J79.969F

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 76.2

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionClear colorless liquid; [Aldrich MSDS]

Physicochemical properties

Melting point: 107 · 107-108℃
Boiling point: 164 · 164-166 °C(lit.)
Density: 1 g/mL · 1 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.487(lit.)
Flash point: 137 °F · 137 °F
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 14.7 · 14.70±0.20(Predicted)
form: Liquid
color: Clear colorless
optical activity: 0.3575 ° · 0.3575°(C=1g/100ml CHCL3)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information2-Cyclohexen-1-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Aldrich MSDS] See Cyclohexanol. See Cyclohexene.

Peroxide Forming Chemical · 4 items

2-Cyclohexen-1-ol

B: Compounds that form peroxides on concentration (distillation/evaporation)

1 samples had 30 ppm peroxide; age >1 yrs

Clark

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: UN 1987 3/PG 3
hs_code: 29061990
risk_code: 36/37/38
Signal word: Warning