PIVALAMIDE
- Iupac Name：2,2-dimethylpropanamide
- CAS No.: 754-10-9
- Molecular Weight：101.14694
- Modify Date.: 2022-02-11 09:09
1. Names and Identifiers
- 1.1 Name
- PIVALAMIDE
- 1.2 Synonyms
2,2,2-TRIMETHYLACETAMIDE 2,2-Dimethylpropanamide 2,2-Dimethyl-propanamide 2,2-DIMETHYLPROPANOIC AMIDE 2,2-DIMETHYLPROPIONAMIDE AKOS 94230 Neopentanamide NSC 17584 Pivalamide PIVALIC ACID AMIDE PIVALIC AMIDE Propanamide, 2,2-dimethyl- TRIMETHYLACETAMIDE α,α-Dimethylpropionamide
- 1.3 CAS No.
- 754-10-9
- 1.4 CID
- 12957
- 1.5 EINECS(EC#)
- 212-043-4
- 1.6 Molecular Formula
- C5H11NO (isomer)
- 1.7 Inchi
- InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
- 1.8 InChkey
- XIPFMBOWZXULIA-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)(C)C(=O)N
- 1.10 Isomers Smiles
- CC(C)(C)C(=O)N
2. Properties
- 3.1 Density
- 0.903
- 3.1 Melting point
- 152-156℃
- 3.1 Boiling point
- 212℃
- 3.1 Refractive index
- 1.427
- 3.1 Flash Point
- 212°C
- 3.1 Precise Quality
- 101.08400
- 3.1 PSA
- 43.09000
- 3.1 logP
- 1.21810
- 3.1 Solubility
- 略溶 (17 g/L) (25 oC),
- 3.2 Appearance
- white to very slightly yellow crystalline powder
- 3.3 Storage
- Ambient temperatures.
- 3.4 Chemical Properties
- WHITE TO VERY SLIGHTLY YELLOW CRYSTALLINE POWDER
- 3.5 Color/Form
- White to very slightly yellow
- 3.6 pKa
- 16.60±0.50(Predicted)
3. Safety and Handling
- 4.1 Risk Statements
- 22
- 4.1 Safety Statements
- S24/25
- 4.1 WGK Germany
- 3
- 4.1 Safety
- Risk Statements:22
22:Harmful if swallowed
Safety Statements:24/25
24/25:Avoid contact with skin and eyes
WGK Germany:3
- 4.2 Specification
-
WHITE TO VERY SLIGHTLY YELLOW CRYSTALLINE POWDER
Safety Statements:24/25
24/25:Avoid contact with skin and eyes
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
754-10-9Total: 35 Synthesis Route
8. Computational chemical data
- Molecular Weight: 101.14694g/mol
- Molecular Formula: C5H11NO
- Compound Is Canonicalized: True
- XLogP3-AA: 0.5
- Exact Mass: 101.084063974
- Monoisotopic Mass: 101.084063974
- Complexity: 80.6
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 43.1
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADgCBgAACAABAAAAIAAEQEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10. Realated Product Infomation
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