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F0779-0597 structure
F0779-0597 structure

F0779-0597

Iupac Name:bis(11-methyldodecyl) benzene-1,2-dicarboxylate
CAS No.: 68515-47-9
Molecular Weight:530.82192
Modify Date.: 2022-02-11 10:40
1. Names and Identifiers
1.1 Name
F0779-0597
1.2 Synonyms

AKOS024599975 MCULE-4546410381 n-(4-(benzo[d]thiazol-2-yl)thiazol-2-yl)-3,4-dimethoxybenzamide ZINC4176323

1.3 CAS No.
68515-47-9
1.4 CID
161559
1.5 Molecular Formula
C8H17NO2 (isomer)
1.6 Inchi
InChI=1S/C34H58O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-37-33(35)31-25-19-20-26-32(31)34(36)38-28-22-16-12-8-6-10-14-18-24-30(3)4/h19-20,25-26,29-30H,5-18,21-24,27-28H2,1-4H3
1.7 InChkey
BCSGAWBQJHXXSE-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C
1.9 Isomers Smiles
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C
2. 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

3. Computational chemical data
  • Molecular Weight: 530.82192g/mol
  • Molecular Formula: C8H17NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 530.43351033
  • Monoisotopic Mass: 530.43351033
  • Complexity: 521
  • Rotatable Bond Count: 26
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 52.6
  • Heavy Atom Count: 38
  • 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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