Basic information
- CAS
2050-07-9- Standard SMILES
CC(C)CCC(=O)c1ccccc1- InChIKey
WRJZDDJYWWJLIS-UHFFFAOYSA-N- Molecular formula
- C12H16O
- Average molar mass
- 176.25 g/mol
- Monoisotopic mass
- 176.12011513
Names & identifiers
- Preferred name
- 4-Methyl-1-phenylpentan-1-one
- IUPAC
- 4-methyl-1-phenylpentan-1-one
- English name
- 4-methyl-1-phenylpentan-1-one
- Molecular formula
- C12H16O
- Molecular weight
- 176.25
Names & synonyms
4-Methyl-1-phenylpentan-1-one2050-07-94-methyl-1-phenyl-1-pentanoneDTXSID10174483EINECS 218-079-7NSC 177472RefChem:524955DTXCID6096974218-079-7Isocaprophenone4-Methyl-valerophenone1-Pentanone, 4-methyl-1-phenyl-
Show more names
Isopentyl(phenyl) ketone1-Phenyl-4-methyl-1-pentanone1-Phenyl-4-methylpentane-1-one
LU45GJ7EDLNSC-177472IsocaprophenonisohexanophenoneNSC177472UNII-LU45GJ7EDL4-METHYLPENTANOPHENONESCHEMBL725762
Database identifiers
- CAS
2050-07-9- PubChem CID
- 80301
- DTXSID
DTXSID10174483- UNII
- LU45GJ7EDL
- EC Number
- 218-079-7
- Nikkaji
- J13.872J
Properties
Computed structural properties
- XLogP
- 3.2
- 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
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- -1 °C · -1°C
- Boiling point
- 255.5 °C · 255.5°C (estimate)
- Density
- 0.9623 · 0.9623
- refractive index
- 1.533 · 1.5330 (estimate)
- solubility
- soluble in Chloroform
- form
- Oil
- color
- Colorless
- InChI
- InChI=1S/C12H16O/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- InChIKey
- WRJZDDJYWWJLIS-UHFFFAOYSA-N
- SMILES
- C(C1=CC=CC=C1)(=O)CCC(C)C
- FDA UNII
- 45 GJ7EDL · LU45GJ7EDL
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Applications
Uses4-Methyl-valerophenone is an intermediate used in the synthesis of a-Pyrrolidinoisohexanophenone (Hydrochloride) (P841230), which is a phenone derivative used for research purposes.
Upstream & downstream products
Downstream products
Suppliers38 total
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
Anhui Yiao New Material Technology Co., Ltd+86-18033737140 +86-17354101231 · [email protected]
苏州哈诗维生物科技有限公司13951186658 · [email protected]
广州理文科技有限公司18028686850 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
南京科朗科技有限公司025-58748998 18951874644 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Xi'an Tuochao Biotechnology Co., Ltd+86-02988764766 +86-18092957403 · [email protected]
扬州化工股份有限公司18936227980 · [email protected]
Related reactions
2 records
Compound notes
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