Basic information
- CAS
6450-57-3- Standard SMILES
CC(=O)CC(=O)c1c(C)cc(C)cc1C- InChIKey
MBZZDUHWYNESIY-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- 1-Mesitylbutane-1,3-dione
- IUPAC
- 1-(2,4,6-trimethylphenyl)butane-1,3-dione
- English name
- 1-(2-Mesitylene)-1,3-butanedione
- Molecular formula
- C13H16O2
- Molecular weight
- 204.27
Names & synonyms
1-mesitylbutane-1,3-dione6450-57-3DTXSID60327164RefChem:231210DTXCID502782771-(2-Mesitylene)-1,3-butanedione1-(2,4,6-trimethylphenyl)butane-1,3-dioneMFCD00477603SCHEMBL4320007(2,4,6-Trimethylbenzoyl)acetoneMBZZDUHWYNESIY-UHFFFAOYSA-NSBB055435
Show more names
MesitoylacetoneMesitylenebutanedione1-Mesityl-1,3-butanedione1-(2-Mesitylene)-1,3-butanedione>1-(2-MESITYLENE)-1,3-BUTANEDIONE 96+%1-(2,4,6-Trimethylphenyl)-1,3-butanedione
AKOS005202438CS-W013192AS-60949ST103388SY054747DB-054677M1272ST50949962
Database identifiers
- CAS
6450-57-3- PubChem CID
- 367102
- DTXSID
DTXSID60327164
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 45 °C · 45°C
- Boiling point
- 172 °C · 172 °C / 22mmHg
- Density
- 1.022 · 1.022±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Store at room temperature
- solubility
- within almost transparency in Methanol
- form
- powder to lump to clear liquid
- pka
- 9.269 · 9.269±0.46(predicted)
- color
- White or Colorless to Yellow
- InChI
- InChI=1S/C13H16O2/c1-8-5-9(2)13(10(3)6-8)12(15)7-11(4)14/h5-6H,7H2,1-4H3
- InChIKey
- MBZZDUHWYNESIY-UHFFFAOYSA-N
- SMILES
- C(C1=C(C)C=C(C)C=C1C)(=O)CC(=O)C
- Safety Statements
- 24 · 24/25
- HS Code
- 2914.39 · 2914.39.9000
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
- hs_code
- 2914.39.9000
- safety_code
- 24/25
Chemistry & industry
Suppliers42 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海倍卓生物科技有限公司021-61119791,13386096464 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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