Cas no 30587-19-0 (Benzoic acid, dimethyl-)

Benzoic acid, dimethyl- structure
Benzoic acid, dimethyl- structure
Product Name:Benzoic acid, dimethyl-
CAS No:30587-19-0
MF:C27H30O6
MW:450.523508548737
CID:307415
PubChem ID:35398
Update Time:2025-04-19

Benzoic acid, dimethyl- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, dimethyl-
    • 2,3-dimethylbenzoic acid;2,4-dimethylbenzoic acid;3,5-dimethylbenzoic acid
    • 30587-19-0
    • Inchi： 1S/3C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-4-8(9(10)11)7(2)5-6;1-6-4-3-5-8(7(6)2)9(10)11/h3*3-5H,1-2H3,(H,10,11)
    • InChI Key： FYZOKKSPGVZPIN-UHFFFAOYSA-N
    • SMILES： OC(C1=CC=CC(C)=C1C)=O.OC(C1C=CC(C)=CC=1C)=O.OC(C1C=C(C)C=C(C)C=1)=O

Computed Properties

  • Exact Mass: 450.204239
  • Monoisotopic Mass: 450.204239
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 3
  • Complexity: 451
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 112

Experimental Properties

  • Boiling Point: 277.9°Cat760mmHg
  • Flash Point: 128.2°C

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