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PIVALAMIDE structure
PIVALAMIDE structure

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

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