3'-Methylbutyrophenone
Basic information
- CAS
21550-12-9- Standard SMILES
CCCC(=O)c1cccc(C)c1- InChIKey
HFIOTNXMNPDTLO-UHFFFAOYSA-N- Molecular formula
- C11H14O
- Average molar mass
- 162.23 g/mol
- Monoisotopic mass
- 162.10446507
Names & identifiers
- Preferred name
- 3'-Methylbutyrophenone
- IUPAC
- 1-(3-methylphenyl)butan-1-one
- English name
- 3'-METHYLBUTYROPHENONE
- Molecular formula
- C11H14O
- Molecular weight
- 162.23
Names & synonyms
3'-METHYLBUTYROPHENONERefChem:484708653-826-421550-12-91-(3-methylphenyl)butan-1-one1-(m-Tolyl)butan-1-one1-m-Tolyl-butan-1-oneMFCD00027137m-METHYL BUTYROPHENONE1-Butanone, 1-(3-methylphenyl)-1-(3-methylphenyl)-1butanoneSCHEMBL2027904
Show more names
SCHEMBL72164431-(3-Methylphenyl)-1-butanoneDTXSID80401753AKOS010015356CS-0357957N13969F400155
Database identifiers
- CAS
21550-12-9- PubChem CID
- 4304992
- DTXSID
DTXSID80401753- EC Number
- 653-826-4
- Nikkaji
- J307.746B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Boiling point
- 114 · 114-118 °C(Press: 10 Torr)
- Density
- 0.952 · 0.952±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · 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
Warning
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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