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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

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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: C_₈H_₁₇NO_₂
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

3.Computational chemical data

4.Recommended Suppliers