(+)-3-Methylcyclohexanone
Basic information
- CAS
13368-65-5- Standard SMILES
C[C@@H]1CCCC(=O)C1- InChIKey
UJBOOUHRTQVGRU-ZCFIWIBFSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Overview
(R)-3-Methylcyclohexanone is a cyclic ketone.
Names & identifiers
- Preferred name
- (+)-3-Methylcyclohexanone
- IUPAC
- (3R)-3-methylcyclohexan-1-one
- English name
- (+)-3-Methylcyclohexanone
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
(+)-3-Methylcyclohexanone(R)-(+)-3-Methylcyclohexanone(3R)-3-methylcyclohexan-1-one3-Methylcyclohexanone, (+)-(+)-(3R)-3-MethylcyclohexanoneCyclohexanone, 3-methyl-, (R)-UNII-72794G6S5C(3R)-(+)-3-methylcyclohexanoneEINECS 236-438-672794G6S5CCyclohexanone, 3-methyl-, (3R)-(+)-3-METHYL-1-CYCLOHEXANONE
Show more names
Cyclohexanone, 3-methyl-
(3R)-3-METHYLCYCLOHEXANONE, (+)-RefChem:6721013368-65-5(r)-3-methylcyclohexanone(3R)-3-Methylcyclohexanone(R)-3-METHYLCYCLOHEXAN-1-ONER-3-Methylcyclohexan-1-one(r)-3-methyl-cyclohexanone
Database identifiers
- CAS
13368-65-5- PubChem CID
- 83384
- ChEBI
CHEBI:195659- UNII
- 72794G6S5C
- EC Number
- 236-438-6
- Nikkaji
- J110.740B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 96.6
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 168 · 168-169 °C(lit.)
- Density
- 0.916 g/mL · 0.916 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.446(lit.)
- Flash point
- 125 °F · 125 °F
- solubility
- Insoluble in water, soluble in alcohol and oils.
- form
- liquid
- Specific Gravity
- 0.92 · 0.92
- color
- Colorless
- Odor
- Fresh, camphoraceous-minty, but rather weak odor of poor tenacity.
- optical activity
- 24 · [α]24/D +13.5°, neat
- Dielectric constant
- 12.4 · 12.4
- InChI
- InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- ridadr
- UN 2297 3/PG 3
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-27-36/37/39
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H226
- Hazard Classifications
- Flam. Liq. 3
Chemistry & industry
Applications
Uses(R)-(+)-3-Methylcyclohexanone may be used in the preparation of (R)-5-methyl-2-(1-methylethylidene-d6)-cyclohexanone [(R)-(+)-pulegone-d6].
Preparation methods
PreparationBy dehydration of Pulegone, which is obtained e. g. as an intermediate in the production of synthetic Menthol.
Upstream & downstream products
Downstream products
Related reactions
4 records
Compound notes
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