3,4-Dimethyl-3-hexen-2-one
Basic information
- CAS
1635-02-5- Standard SMILES
CCC(C)=C(C)C(C)=O- InChIKey
WRHRFVOAEDXVPC-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Names & identifiers
- Preferred name
- 3,4-Dimethyl-3-hexen-2-one
- IUPAC
- 3,4-dimethylhex-3-en-2-one
- English name
- 3,4-dimethylhex-3-en-2-one
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
1635-02-53,4-Dimethyl-3-hexen-2-oneRefChem:2711783,4-dimethyl 3-hexen 2-oneSCHEMBL8651598WRHRFVOAEDXVPC-UHFFFAOYSA-NDTXSID201030882NS00048509Einecs 216-656-83,4-dimethylhex-3-en-2-one
Database identifiers
- CAS
1635-02-5- PubChem CID
- 30227
- DTXSID
DTXSID201030882- EC Number
- 216-656-8
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Melting point
- -66.9 °C · -66.9°C (estimate)
- Boiling point
- 189.35 °C · 189.35°C (estimate)
- Density
- 0.8696 · 0.8696
- refractive index
- 1.4418 · 1.4418
- LogP
- 1.997 · 1.997 (est)
- FDA UNII
- 2 Q4YVF6 · QWG2Q4YVF6
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 226 · H226-H311-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P270-P301+P312-P330-P501
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P262, P264, P270, P280, P301+P317, P302+P352, P303+P361+P353, P316, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 3-Hexen-2-one, 3,4-dimethyl-
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- Hazard statements
- H226-H311-H302
- Precautionary statements
- P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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