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Propanoic acid, 2-methyl-2-propoxy- structure
Propanoic acid, 2-methyl-2-propoxy- structure

Propanoic acid, 2-methyl-2-propoxy-

Iupac Name:calcium;octadecanoate
CAS No.:1592-23-0
Molecular Weight:607.0166
1. Names and Identifiers
1.1 Name
Propanoic acid, 2-methyl-2-propoxy-
1.2 CAS No.
1592-23-0
1.3 CID
15324
1.4 Molecular Formula
C20H14SE2 (isomer)
1.5 Inchi
InChI=1/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
1.6 InChkey
CJZGTCYPCWQAJB-UHFFFAOYSA-L
1.7 Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
1.8 Isomers Smiles
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
2. 3D Conformer
3. Properties
3.1 Melting Point
145 - 160
4. Safety and Handling
4.1 Risk Statements
R20/21/22
4.2 Safety Statements
S22;S24/25
4.3 PackingGroup
Z01
4.4 Transport
无资料?
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:607.0166g/mol
  • Molecular Formula:C20H14SE2
  • Exact Mass:606.490002
  • Monoisotopic Mass:606.490002
  • Complexity:196
  • Rotatable Bond Count:30
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.3
  • Heavy Atom Count:41
  • 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:3
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