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1,3-Propanediol,2-(1-ethylpropyl)- structure
1,3-Propanediol,2-(1-ethylpropyl)- structure

1,3-Propanediol,2-(1-ethylpropyl)-

Iupac Name:2-[[amino(nitramido)methylidene]amino]acetic acid
CAS No.:52498-33-6
Molecular Weight:162.1
1. Names and Identifiers
1.1 Name
1,3-Propanediol,2-(1-ethylpropyl)-
1.2 Synonyms

1,3-propanediol, 2-(1-ethylpropyl)- 1,3-Propanediol,2-(1-ethylpropyl)- 2-(1-ethylpropyl)-1,3-propanediol 2-(pentan-3-yl)propane-1,3-diol 25462-28-6 2-pentan-3-ylpropane-1,3-diol AC1L4U7Y AC1Q7BI0 AR-1C9659 brn 1847380 CTK4F5831 DTXSID60180135 OR130461

1.3 CAS No.
52498-33-6
1.4 CID
59898872
1.5 Molecular Formula
C16H18N2OS (isomer)
1.6 Inchi
InChI=1S/C3H6N4O4/c4-3(6-7(10)11)5-1-2(8)9/h1H2,(H,8,9)(H3,4,5,6)
1.7 InChkey
PKAQAKOWZWIQTG-UHFFFAOYSA-N
1.8 Canonical Smiles
C(C(=O)O)N=C(N)N[N+](=O)[O-]
1.9 Isomers Smiles
C(C(=O)O)N=C(N)N[N+](=O)[O-]
2. Properties
2.1 Density
1.472
2.2 Boiling Point
445.5°C at 760 mmHg
2.3 Flash Point
199.862°C
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:162.1g/mol
  • Molecular Formula:C16H18N2OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1
  • Exact Mass:162.03890469
  • Monoisotopic Mass:162.03890469
  • Complexity:194
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:134
  • Heavy Atom Count:11
  • 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