Basic information
- CAS
97-36-9- Standard SMILES
CC(=O)CC(=O)Nc1ccc(C)cc1C- InChIKey
HGVIAKXYAZRSEG-UHFFFAOYSA-N- Molecular formula
- C12H15NO2
- Average molar mass
- 205.25 g/mol
- Monoisotopic mass
- 205.11027872
Names & identifiers
- Preferred name
- N-(2,4-Dimethylphenyl)-3-oxobutanamide
- IUPAC
- N-(2,4-dimethylphenyl)-3-oxobutanamide
- English name
- 2',4'-Dimethylacetoacetanilide
- Molecular formula
- C12H15NO2
- Molecular weight
- 205.25
Names & synonyms
N-(2,4-Dimethylphenyl)-3-oxobutanamide2',4'-DimethylacetoacetanilideAcetoacet-m-xylidideButanamide, N-(2,4-dimethylphenyl)-3-oxo-m-AcetoacetoxylidideDTXSID4040719UNII-84GV04HEUG84GV04HEUGNSC-8398EINECS 202-576-0BRN 2110911DTXCID2020719
Show more names
AAMXAcetoacet Meta Xylidide2',4'-ACETOACETOXYLIDIDEACETO ACET M-XYLIDINEM-ACETOACETO-XYLIDIDEacetoaceto-m-xylidideLABOTEST-BB LT01274614ACETOACET-2,4-XYLIDIDEacetoacetyl-m-xylidide
N-(2,4-DIMETHYLPHENYL)ACETOACETAMIDEEC 202-576-0O,P-DIMETHYLACETOACETANILIDE3-12-00-02484 (Beilstein Handbook Reference)RefChem:161515N-Acetoacetyl-2,4-xilidideButanamide, N-(2,4,-dimethylphenyl)-3-oxoHGVIAKXYAZRSEG-UHFFFAOYSA-N
Database identifiers
- CAS
97-36-9- PubChem CID
- 222464
- DTXSID
DTXSID4040719- ChEMBL
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 250
Experimental & physicochemical properties
LogP1.5 (calculated)
Density1.2 g/cm³
SolubilitySolubility in water, g/100ml at 20 °C: 0.25 (very poor)
Flash Point171 °C
Decomposition155 °C
Melting Point88 °C
Vapor PressureVapor pressure, Pa at 20 °C: 1.33
Physical Description
CBI
COLOURLESS SOLID IN VARIOUS FORMS.
Collision Cross Section160.6 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4040719]
Autoignition Temperature>400 °C
Physicochemical properties
Safety & regulation
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 645 reports by companies from 5 notifications to the ECHA C&L Inventory.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Butanamide, N-(2,4-dimethylphenyl)-3-oxo-
Butanamide, N-(2,4-dimethylphenyl)-3-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, N-(2,4-dimethylphenyl)-3-oxo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 12-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14428
Butanamide, N-(2,4-dimethylphenyl)-3-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.
Chemical DangersDecomposes on heating and on burning. This produces toxic fumes including nitrogen oxides.
Physical DangersDust explosion possible if in powder or granular form, mixed with air.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
Safety & protection
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Butanamide, N-(2,4-dimethylphenyl)-3-oxo-: ACTIVE
Applications
Uses2',4'-DiMethylacetoacetanilide is used as intermediate for the manufacture of organic pigments.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Related reactions
2 records
Compound notes
Loading…