CAS 1679-51-2 3-Cyclohexene-1-methanol (HCID 15512)

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Basic information

CAS: 1679-51-2
Standard SMILES: OCC1CC=CCC1
InChIKey: VEIYJWQZNGASMA-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Overview

3-cyclohexene-1-methanol has been reported in Artemisia absinthium with data available.

Names & identifiers

Preferred name: 3-Cyclohexene-1-methanol
IUPAC: cyclohex-3-en-1-ylmethanol
English name: 3-Cyclohexene-1-methanol
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

Cyclohex-3-en-1-ylmethanol3-CYCLOHEXENE-1-METHANOL1679-51-21-(Hydroxymethyl)-3-cyclohexene3-cyclohexenylmethanolDTXSID0044600UNII-94R6Y1S77F3-cyclohexenemethanol94R6Y1S77F1,2,5,6-tetrahydrobenzyl alcohol3-cyclohexen-1-methanolEINECS 216-847-6

Show more names

1,2,3,6-TETRAHYDROBENZYLALCOHOLohex-3-en-1-yLRARECHEM AL BD 0004Cyclohexene methanolCYCLOHEXEN-4-YLMETHANOL3-Cyclohexene-1-carbinol

NSC 158554NSC-1585541-Hydroxymethyl-3-cyclohexeneAI3-247873,4-CYCLOHEXENYLMETHANOLDTXCID8024600(CYCLOHEX-1-EN-4-YL)METHANOLCyclohexen4ylmethanol

Database identifiers

CAS: 1679-51-2
PubChem CID: 15512
DTXSID: DTXSID0044600
ChEMBL: CHEMBL3188995
UNII: 94R6Y1S77F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 86.4

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 190 · 190-192 °C (lit.) 80-85 °C/18 mmHg (lit.)
Density: 0.961 g/mL · 0.961 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.484(lit.)
Flash point: 169 °F · 169 °F
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Oil
pka: 15.2 · 15.20±0.10(Predicted)
color: Colourless to Pale Yellow
BRN: 2038546 · 2038546
InChI: InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Regulatory Information · 2 items

Chemical: 3-Cyclohexene-1-methanol

3-Cyclohexene-1-methanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
hs_code: 29061990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210-P280-P370+P378-P403+P235-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3-Cyclohexene-1-methanol: ACTIVE

Applications · 3 items

Uses3-Cyclohexene-1-methanol is a cyclohexene derivative found in essential oil of various citrus varieties. 3-Cyclohexene-1-methanol is used in the preparation of photo-cross-linkable polymers with redissolution property.

Uses3-Cyclohexene-1-methanol was used in the synthesis of novel macromonomer of epoxy end-functionalized polystyrene via atom transfer radical polymerization.

General Description3-Cyclohexene-1-methanol is the principal constituent of essential oil isolated from Pinus sylvestris.