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CAS 69788-75-6

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Also known as: 69788-75-6, Veratric acid 4-chlorobutyl ester, P793vs3c3d, Benzoic acid, 3,4-dimethoxy-, 4-chlorobutyl ester, 4-chlorobutyl veratrate, 4-chlorobutyl3,4-dimethoxybenzoate

Molecular Formula

C₁₃H₁₇ClO₄

Molecular Weight

272.72 g/mol

InChI Key

VDKIZIBOFDIQRW-UHFFFAOYSA-N

FDA UNII

P793VS3C3D

CAS 69788-75-6

1 2D Structure

CAS 69788-75-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chlorobutyl 3,4-dimethoxybenzoate

2.1.2 InChI

InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3

2.1.3 InChI Key

VDKIZIBOFDIQRW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C(=O)OCCCCCl)OC

2.2 Other Identifiers

2.2.1 UNII

P793VS3C3D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 69788-75-6

2. Veratric Acid 4-chlorobutyl Ester

3. P793vs3c3d

4. Benzoic Acid, 3,4-dimethoxy-, 4-chlorobutyl Ester

5. 4-chlorobutyl Veratrate

6. 4-chlorobutyl3,4-dimethoxybenzoate

7. 3,4-dimethoxybenzoic Acid 4-chlorobutyl Ester

8. Ec 410-950-1

9. Unii-p793vs3c3d

10. Schembl11493970

11. Dtxsid70511279

12. Zinc15119266

13. Akos015999531

14. A866748

15. J-515146

16. Mebeverine Hydrochloride Impurity E [ep Impurity]

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇ClO₄
Molecular Weight	272.72 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	272.0815367 g/mol
Monoisotopic Mass	272.0815367 g/mol
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	247
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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