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1H-Benzimidazole-2-acetic acid, alpha-methyl- structure
1H-Benzimidazole-2-acetic acid, alpha-methyl- structure

1H-Benzimidazole-2-acetic acid, alpha-methyl-

Iupac Name:3-methylbutyl heptanoate
CAS No.:109-25-1
Molecular Weight:200.322
1. Names and Identifiers
1.1 Name
1H-Benzimidazole-2-acetic acid, alpha-methyl-
1.2 CAS No.
109-25-1
1.3 CID
66955
1.4 Molecular Formula
C7H5ClO5S (isomer)
1.5 Inchi
InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
1.6 InChkey
AFCXVDRTNQNGHS-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCCC(=O)OCCC(C)C
1.8 Isomers Smiles
CCCCCCC(=O)OCCC(C)C
2. Properties
3.1 Refractive index
1.428
3.1 Vapour pressure
0.0609mmHg at 25°C
3. 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

4. Computational chemical data
  • Molecular Weight:200.322g/mol
  • Molecular Formula:C7H5ClO5S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.3
  • Exact Mass:200.177630004
  • Monoisotopic Mass:200.177630004
  • Complexity:141
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:14
  • 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
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