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Valine, N-acetyl-(CAS No. 3067-19-4)

Valine, N-acetyl- C7H13NO3 (cas 3067-19-4) Molecular Structure

3067-19-4 Structure

Identification and Related Records

【Name】
Valine, N-acetyl-
【CAS Registry number】
3067-19-4
【Synonyms】
DL-Valine,N-acetyl-
Valine, N-acetyl-, DL- (8CI)
Acetyl-DL-valine
DL-N-Acetylvaline
NSC 122016
【EINECS(EC#)】
221-321-4
【Molecular Formula】
C7H13NO3 (Products with the same molecular formula)
【Molecular Weight】
159.18
【Inchi】
InChI=1/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1
【Canonical SMILES】
CC(C)C(C(=O)O)NC(=O)C
【MOL File】
3067-19-4.mol

Chemical and Physical Properties

【Appearance】
White crystalline powder
【Density】
1.094 g/cm3
【Melting Point】
148℃
【Boiling Point】
362.2 °C at 760 mmHg
【Refractive Index】
1.456
【Flash Point】
172.8 °C
【Storage temp】
Store at 0
【Computed Properties】
Molecular Weight:159.18302 [g/mol]
Molecular Formula:C7H13NO3
XLogP3:0
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:159.089543
MonoIsotopic Mass:159.089543
Topological Polar Surface Area:66.4
Heavy Atom Count:11
Formal Charge:0
Complexity:165
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:29

Safety and Handling

【Safety Statements 】
S22;S24/25
【Safety】

Safety Information of N-acetyl-DL-valine (3067-19-4):
Safety Statements: 22-24/25
22: Do not breathe dust 
24/25: Avoid contact with skin and eyes 

Supplier Location

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