3-ethoxy-4-hydroxybenzoic acid

CAT: 1731-AL BE 0103-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:1731-AL BE 0103-01Size:1 mg

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CAS Number

5438-38-0

MDL Number

MFCD06203134

Purity

0.95

Smiles

CCOc1cc (C (=O) O) ccc1O

Shipping Conditions

Room temperature, no cold chain required

Chemical Information

3-Ethoxy-4-hydroxybenzoic acid

urinary metabolite of ethyl vanillin; structure given in first source

CAS Number	5438-38-0
PubChem CID	95085
IUPAC Name	3-ethoxy-4-hydroxybenzoic acid
Molecular Formula	C9H10O4
Molecular Weight	182.17
XLogP	1.8
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	180

SMILES

CCOC1=C(C=CC(=C1)C(=O)O)O

InChI

InChI=1S/C9H10O4/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,10H,2H2,1H3,(H,11,12)

InChIKey

QFDSMZGWVHEDHT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5438-38-0

CID: 95085

Formula: C9H10O4

MW: 182.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.17
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	182.05790880
Monoisotopic Mass	182.05790880
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	180
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
Compound Is Canonicalized	Yes

Catalog	Name
AL BE 0034-01	3-ethoxy-2-hydroxybenzoic acid
AL BO 2160-01	3-chloro-4-hydroxybenzoic acid
AL BO 1309-01	2-chloro-4-hydroxybenzoic acid
AL BE 0821-01	3-tert-butyl-2-hydroxybenzoic acid
AK HW 0032-01	3-amino-3- (3-ethoxy-4-hydroxyphenyl) propanoic acid
FH HF 0034-01	4-[ (4-carboxyphenyl) -ethoxy-phenylmethyl]benzoic acid
AL BD 1087-01	(3-ethoxy-4-phenylmethoxyphenyl) methanol
KY UC 7009-01	3-[ (6-ethoxy-2-methylquinolin-4-yl) amino]benzoic acid
AL MC 1898-01	2-amino-3-[4-[2- (dimethylamino) ethoxy]phenyl]propanoic acid
AL BE 0847-01	5-tert-butyl-2-hydroxybenzoic acid

Catalog	Name
OR1094847-01	4-ethoxy-3-hydroxybenzoic acid
OR1040236-01	3-Ethoxy-4-hydroxybenzoic acid
sc-346678	3-chloro-5-ethoxy-4-hydroxybenzoic acid
E03570	4-Ethoxy-2-hydroxybenzoic acid 95%
H9110-01-01	4-Hydroxybenzoic Acid
FB70056	3-Bromo-4-hydroxybenzoic acid