Basic information
- CAS
21378-21-2- Standard SMILES
CC1=CC(O)CCC1- InChIKey
XNDZQQSKSQTQQD-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Names & identifiers
- Preferred name
- 2-Cyclohexen-1-ol, 3-methyl-
- IUPAC
- 3-methylcyclohex-2-en-1-ol
- English name
- 3-METHYL-2-CYCLOHEXEN-1-OL
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
3-Methyl-2-cyclohexen-1-ol21378-21-23-Methylcyclohex-2-en-1-ol2-Cyclohexen-1-ol, 3-methyl-1-Methyl-1-cyclohexen-3-ol3-Methyl-2-cyclohexenolEINECS 244-353-0NSC 174669XNDZQQSKSQTQQD-UHFFFAOYSA-DTXSID50884796RefChem:86593DTXCID20923388
Show more names
3-methyl-2-cyclohexen-1-o3-methyl-1-cyclohex-2-enol1-Methyl-1-cyclohexene-3-ol3-methyl-2-cyclohexylene-1-ol
244-353-0InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h5,7-8H,2-4H2,1H3XNDZQQSKSQTQQD-UHFFFAOYSA-N3-Methylcyclohex-2-enolSeudenolMFCD000015533-methyl-cyclohex-2-enolSCHEMBL811643
Database identifiers
- CAS
21378-21-2- PubChem CID
- 89487
- DTXSID
DTXSID50884796- EC Number
- 244-353-0
- Nikkaji
- J149.922J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 105
Physicochemical properties
- Boiling point
- 56 °C/1 · 56 °C/1 mmHg (lit.)
- Density
- 0.946 g/mL · 0.946 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.484(lit.)
- Flash point
- 161 °F · 161 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 14.72 · 14.72±0.40(Predicted)
- InChI
- 1S/C7H12O/c1-6-3-2-4-7(8)5-6/h5,7-8H,2-4H2,1H3
- InChIKey
- XNDZQQSKSQTQQD-UHFFFAOYSA-N
- SMILES
- CC1=CC(O)CCC1
- EPA Substance Registry System
- 2 · 2-Cyclohexen-1-ol, 3-methyl- (21378-21-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Cyclohexen-1-ol, 3-methyl-: ACTIVE
Applications
Uses3-Methyl-2-cyclohexen-1-ol was used in the synthesis of 19-nor-1α, 25-dihydroxyvitamin D(3) derivatives. It was also used in sex pheromone of the Douglas-fir beetle.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers42 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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