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Home> Encyclopedia >   /  Food Additives  /  Emulsifiers  /  Surfactants  /  Pharmaceutical Intermediates  /  Organic Intermediate
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt, polymer with dimethyl 1,4-benzenedicarboxylate, 1,2-ethanediol and alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl) structure
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt, polymer with dimethyl 1,4-benzenedicarboxylate, 1,2-ethanediol and alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl) structure

1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt, polymer with dimethyl 1,4-benzenedicarboxylate, 1,2-ethanediol and alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)

Iupac Name:2,3-dihydroxypropyl octadecanoate
CAS No.:123-94-4
Molecular Weight:358.56
1. Names and Identifiers
1.1 Name
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt, polymer with dimethyl 1,4-benzenedicarboxylate, 1,2-ethanediol and alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)
1.2 Synonyms

1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt, polymer with dimethyl 1,4-benzenedicarboxylate, 1,2-ethanediol and .alpha.-hydro-.omega.-hydroxypoly(oxy-1,2-ethanediyl)

1.3 CAS No.
123-94-4
1.4 CID
24699
1.5 Molecular Formula
C27H44CLNO7 (isomer)
1.6 Inchi
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
1.7 InChkey
VBICKXHEKHSIBG-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
1.9 Isomers Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
2. 3D Conformer
3. Properties
3.1 Melting Point
78-81 °C
3.2 Boiling Point
548.5°Cat760mmHg
3.3 Flash Point
157.8°C
4. Safety and Handling
4.1 Safety Statements
24/25
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:358.56g/mol
  • Molecular Formula:C27H44CLNO7
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:358.30830982
  • Monoisotopic Mass:358.30830982
  • Complexity:281
  • Rotatable Bond Count:20
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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