1-(2,3,4,5,6-Pentamethylphenyl)ethanone
Basic information
- CAS
2040-01-9- Standard SMILES
CC(=O)c1c(C)c(C)c(C)c(C)c1C- InChIKey
CTTYWXDVWGKHKJ-UHFFFAOYSA-N- Molecular formula
- C13H18O
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.13576519
Names & identifiers
- Preferred name
- 1-(2,3,4,5,6-Pentamethylphenyl)ethanone
- IUPAC
- 1-(2,3,4,5,6-pentamethylphenyl)ethanone
- English name
- 2',3',4',5',6'-PENTAMETHYLACETOPHENONE
- Molecular formula
- C13H18O
- Molecular weight
- 190.28
Names & synonyms
2040-01-91-(Pentamethylphenyl)ethan-1-one1-(2,3,4,5,6-pentamethylphenyl)ethanoneDTXSID50174346RefChem:1053801DTXCID2096837218-033-62',3',4',5',6'-Pentamethylacetophenone2,3,4,5,6-Pentamethylacetophenone1-(2,3,4,5,6-pentamethylphenyl)ethan-1-onePentamethylacetophenoneEthanone, 1-(2,3,4,5,6-pentamethylphenyl)-
Show more names
Ethanone, 1-(pentamethylphenyl)-1,2,3,4,5-Pentamethyl-6-acetylbenzene2',3',4',5',6'-Pentamethylacetophenone 98%
2,3,4,5,6-Pentamethyl acetophenoneSCHEMBL11893177EINECS 218-033-6AKOS0001577241-acetyl-2,3,4,5,6-pentamethylbenzeneDB-025740CS-0449364NS00046883
Database identifiers
- CAS
2040-01-9- PubChem CID
- 74876
- DTXSID
DTXSID50174346- EC Number
- 218-033-6
- Nikkaji
- J298.659K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 84 · 84-86 °C(lit.)
- Boiling point
- 144 · 144-145 °C(Press: 8 Torr)
- Density
- 0.94 · 0.940±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- Appearance
- Off-white to light yellow Solid
- BRN
- 1867535 · 1867535
- InChI
- 1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3
- InChIKey
- CTTYWXDVWGKHKJ-UHFFFAOYSA-N
- SMILES
- CC(=O)c1c(C)c(C)c(C)c(C)c1C
- CAS DataBase Reference
- 2040 · 2040-01-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2914500090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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