Basic information
- CAS
2758-18-1- Standard SMILES
CC1=CC(=O)CC1- InChIKey
CHCCBPDEADMNCI-UHFFFAOYSA-N- Molecular formula
- C6H8O
- Average molar mass
- 96.13 g/mol
- Monoisotopic mass
- 96.05751488
Overview
3-Methyl-2-cyclopenten-1-one is a cyclic ketone.
Names & identifiers
- Preferred name
- 3-Methyl-2-cyclopenten-1-one
- IUPAC
- 3-methylcyclopent-2-en-1-one
- English name
- 3-Methyl-2-cyclopentenone
- Molecular formula
- C6H8O
- Molecular weight
- 96.13
Names & synonyms
3-METHYL-2-CYCLOPENTEN-1-ONE3-methylcyclopent-2-en-1-one3-Methylcyclopent-2-enone2-Cyclopenten-1-one, 3-methyl-3-Methyl-2-cyclopentenone1-Methyl-1-cyclopenten-3-oneFEMA No. 34356V7RSW7273UNII-6V7RSW7273NUSSOLDTXSID1062629EINECS 220-421-5
Show more names
Methylcyclopentenone3-METHYL-2-CYCLOPENTENE-1-ONE3-MCP3-Methylcyclopent-2-enon
FEMA 34351-METHYL-1-CYCLOPENTEN-3-ONE [FHFI]RefChem:94731DTXCID6037699CHCCBPDEADMNCI-UHFFFAOYSA-NInChI=1/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H2758-18-1MFCD00001403
Database identifiers
- CAS
2758-18-1- PubChem CID
- 17691
- DTXSID
DTXSID1062629- ChEMBL
CHEMBL290007- ChEBI
CHEBI:179528- UNII
- 6V7RSW7273
- EC Number
- 220-421-5
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.968-0.975
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water; soluble in oil
Miscible at room temperature (in ethanol)
Boiling Point74 °C (15 mm Hg)
Refractive Index1.485-1.491
Physical DescriptionPale straw-coloured liquid; warm-spicy, sweet-floral and diffusive yet quite tenaceous odour
Physicochemical properties
- Melting point
- 3 · 3-5 °C (lit.)
Safety & regulation
GHS classification
GHS Classification
Warning
H227 (20%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Cyclopenten-1-one, 3-methyl-
Regulation (EC) No 1831/2003 (amended)
2-Cyclopenten-1-one, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 4 (20%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1224
- hs_code
- 29142900
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- CBL
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H227
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Cyclopenten-1-one, 3-methyl-: ACTIVE
Applications
DescriptionMay be prepared by dehydrohalogenation of 2-chloro-l-methylcyclopentan-3-one.
OccurrenceReported found in roasted onion, cooked pork, black tea, soybean and dried bonito
Uses3-Methyl-2-cyclopentenone was used in the synthesis of 2-hydroxy-3-methyl-2-cyclopentenone.
UsesIt is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals.
General Description3-Methyl-2-cyclopenten-1-one is a component of smoke flavoring.
Preparation methods
PreparationBy dehydrohalogenation of 2-chloro-1-methyl-cyclopentan-3-one.
Upstream & downstream products
Upstream raw materials
Related reactions
11 records
Compound notes
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