Basic information
- CAS
4023-79-4- Standard SMILES
CC(=O)/C=C(/[O-])c1ccc(C)cc1- InChIKey
YYAATEDVAUSHNO-YRNVUSSQSA-M- Molecular formula
- C11H11O2-
- Average molar mass
- 175.2 g/mol
- Monoisotopic mass
- 175.07590459
Names & identifiers
- Preferred name
- (1E)-1-(4-Methylphenyl)-3-oxobut-1-en-1-olate
- IUPAC
- (E)-1-(4-methylphenyl)-3-oxobut-1-en-1-olate
- English name
- 1-p-Tolylbutane-1,3-dione
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
DTXSID20654428(1E)-1-(4-Methylphenyl)-3-oxobut-1-en-1-olateP-METHYLBENZOYLACETONE4-Methylbenzoylacetone1-P-Toylbutane-1,3-dione1-p-Tolylbutane-1,3-dione1-(4-methylphenyl)butan-1,3-dione1-(4-METHYLPHENYL)BUTANE-1,3-DIONE1,3-butanedione, 1-(4-methylphenyl)-JR-13967, 1-p-Tolylbutane-1,3-dione, 95%(E)-1-(4-methylphenyl)-3-oxo-1-buten-1-olate
Database identifiers
- CAS
4023-79-4- PubChem CID
- 40468369
- DTXSID
DTXSID20654428
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 40.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- -1
- Complexity
- 210
Physicochemical properties
- Melting point
- 53 °C · 53 °C
- Boiling point
- 132 °C · 132 °C(Press: 15 Torr)
- Density
- 1.052 · 1.052±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 8.96 · 8.96±0.10(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers16 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
上海芮珊医药科技有限公司02150565560; 17321237488 · [email protected]
江阴锐士医药科技有限公司0510-0510-66227179 18921203887 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
榆林润天畅化工有限责任公司15890142075 15890142075 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
扬州摩笛尔电子材料有限公司13918702962 13761402923 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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