3-Methyl-4-phenyl-3-buten-2-one
Basic information
- CAS
1901-26-4- Standard SMILES
CC(=O)/C(C)=C/c1ccccc1- InChIKey
BQJFBHBDOAIIGS-CMDGGOBGSA-N- Molecular formula
- C11H12O
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.088815
Overview
3-Methyl-4-phenyl-3-buten-2-one is a member of benzenes.
Names & identifiers
- Preferred name
- 3-Methyl-4-phenyl-3-buten-2-one
- IUPAC
- (E)-3-methyl-4-phenylbut-3-en-2-one
- English name
- 3-methyl-4-phenyl-3-buten-2-one
- Molecular formula
- C11H12O
- Molecular weight
- 160.21
Names & synonyms
3-METHYL-4-PHENYL-3-BUTEN-2-ONE3-methyl-4-phenylbut-3-en-2-one1901-26-43-Buten-2-one, 3-methyl-4-phenyl-42968-14-9Benzylidene methyl ethyl ketoneMethylbenzylideneacetone4-Phenyl-3-methyl-3-buten-2-oneFEMA No. 27343-Benzylidene-2-butenone1-Methyl-1-benzylidene-acetonealpha-Methyl-alpha-benzalacetone
Show more names
3-BENZYLIDENE-2-BUTANONEBENZILIDENEMETHYLACETONE
Methyl alpha-methylstyryl ketoneNSC-167115EINECS 217-599-1NSC 46888BRN 0774487Z4887E8C9Xbenzylidene methyl acetone3-Buten-2-one, 3-methyl-4-phenyl-, (3E)-
Database identifiers
- CAS
1901-26-4、42968-14-9- PubChem CID
- 5370646
- ChEMBL
CHEMBL3105852- ChEBI
CHEBI:172417- UNII
- Z4887E8C9X
- EC Number
- 217-599-1
- Nikkaji
- J112.959G、J431.822F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
very soluble (in ethanol)
Boiling Point124-125 °C (10 mm Hg)
Physical Descriptionpale yellow crystalline solid with a sweet, fruity, berry, camphor odour
Physicochemical properties
- Melting point
- 37 · 37-38 °C
- Boiling point
- 286 °C · 286°C (estimate)
- Density
- 0.964 · 0.9640 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- FEMA
- 2734 · 2734 | 3-METHYL-4-PHENYL-3-BUTENE-2-ONE
- FLAVIS Number
- 7.027 · 07.027 | 3-Methyl-4-phenylbut-3-en-2-one
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
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Buten-2-one, 3-methyl-4-phenyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-2-one, 3-methyl-4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Buten-2-one, 3-methyl-4-phenyl-: INACTIVE
Applications
Description3-Methyl-4-phenyl-3-butene-2-one has a camphor-like odor. May be prepared by condensation of benzaldehyde with butanone in the presence of dry, gaseous HCl at low temperature.
Preparation methods
PreparationBy condensation of benzaldehyde with butanone in the presence of dry, gaseous HCl at low temperature
Additional notes
DefinitionChEBI: 3-Methyl-4-phenyl-3-buten-2-one is a member of benzenes.
Suppliers
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Related reactions
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Compound notes
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