3-Methyl-5-propoxybenzoic acid

CAT: 0127-OR1086031-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1086031-01Size:250 mg

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CAS Number

1823833-89-1

MDL Number

MFCD28247301

Purity

97%

Smiles

C1 (cc (cc (c1) OCCC) C) C (=O) O

Chemical Information

3-Methyl-5-propoxybenzoic acid

CAS Number	1823833-89-1
PubChem CID	100011347
IUPAC Name	3-methyl-5-propoxybenzoic acid
Molecular Formula	C11H14O3
Molecular Weight	194.23
XLogP	2.7
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	191

SMILES

CCCOC1=CC(=CC(=C1)C(=O)O)C

InChI

InChI=1S/C11H14O3/c1-3-4-14-10-6-8(2)5-9(7-10)11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)

InChIKey

XJQMQZHGKXRNEE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1823833-89-1

CID: 100011347

Formula: C11H14O3

MW: 194.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.23
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	194.094294304
Monoisotopic Mass	194.094294304
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	191
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
OR1096681-01	2-Methyl-5-propoxybenzoic acid
OR1063922-01	5-Methyl-2-propoxybenzoic acid
OR1085044-01	3-Chloro-5-methyl-4-propoxybenzoic acid
OR1095069	3-Methyl-4-propoxybenzoic acid
PC1010867	3-fluoro-5-propoxybenzoic acid
OR1095702	3-Bromo-5-propoxybenzoic acid
OR1081596-01	4-methyl-2-propoxybenzoic acid
OR1095444	3,5-Dichloro-4-propoxybenzoic acid
OR1082231	2-Methyl-4-propoxybenzoic acid
PC1016794	2-Fluoro-3-methyl-6-propoxybenzoic acid

Catalog	Name
424530-01	3-Bromo-5-propoxybenzoic acid
sc-313534	3-Propoxybenzoic acid
sc-318565	5-Chloro-2-propoxybenzoic acid
sc-318349	5-Bromo-2-propoxybenzoic acid
YDB24544-01	3-Chloro-5-ethoxy-4-propoxybenzoic acid
sc-312571	3-Bromo-5-methoxy-4-propoxybenzoic acid
sc-346688A	3-chloro-5-methoxy-4-propoxybenzoic acid
020090	2-Propoxybenzoic Acid
sc-313220	3-Methoxy-2-propoxybenzoic acid
426260-01	3-Methoxy-4-propoxybenzoic acid