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Basic information
- CAS
1671-77-8- Standard SMILES
CCCCC(=O)c1ccc(C)cc1- InChIKey
BCVCZJADTSTKNH-UHFFFAOYSA-N- Molecular formula
- C12H16O
- Average molar mass
- 176.25 g/mol
- Monoisotopic mass
- 176.12011513
Names & identifiers
- Preferred name
- 4'-Methylvalerophenone
- IUPAC
- 1-(4-methylphenyl)pentan-1-one
- English name
- 4'-Methylvalerophenone
- Molecular formula
- C12H16O
- Molecular weight
- 176.25
Names & synonyms
4'-Methylvalerophenone1671-77-81-(4-Methylphenyl)-1-pentanoneDTXSID40870926EINECS 216-804-1NSC 115636RefChem:506208DTXCID00818607216-804-11-(p-tolyl)pentan-1-one1-(4-methylphenyl)pentan-1-one1-Pentanone, 1-(4-methylphenyl)-
Show more names
1-Pentanone,1-(4-methylphenyl)-4'-Methylvaleropheno-Methylvalerophenone4-methylphenylpentanone4-Methyl benzene pentanone
4-Methyl-1-pentanoylbenzene4/'-MethylvalerophenoneMFCD000272371-(p-Tolyl)-1-pentanoneNSC1156364\'-Methylvalerophenone1-(p-Tolyl)-pentan-1-oneSCHEMBL4839086
Database identifiers
- CAS
1671-77-8- PubChem CID
- 74284
- DTXSID
DTXSID40870926- EC Number
- 216-804-1
- Nikkaji
- J195.312E
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 17 °C · 17 °C
- Boiling point
- 261 °C · 261 °C
- Density
- 0.943 · 0.943±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform; Dichloromethane; Methanol
- form
- Oil
- color
- Colorless
- InChI
- InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
- InChIKey
- BCVCZJADTSTKNH-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(C)C=C1)(=O)CCCC
- CAS DataBase Reference
- 1671 · 1671-77-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · 1-Pentanone, 1-(4-methylphenyl)-(1671-77-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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 (100%): 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 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2914390090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4’-Methylvalerophenone is a Valerophenone derivative. Valerophenone (V091450) is an aromatic ketone that is often used as a tool in the study of various photochemical processes. Valerophenone is also an inhibitor of the enzyme carbonyl reductase.
Upstream & downstream products
Upstream raw materials
Suppliers91 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Hebei shuoxi biotechnology co. LTD+8613081092107
常州金和生物科技有限公司18796930758 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
1 records
Compound notes
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