2-Methyl-5-propoxybenzoic acid

CAT: 0127-OR1096681-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1096681-01Size:250 mg

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CAS Number

1282679-69-9

MDL Number

MFCD19252307

Purity

97%

Smiles

C1 (ccc (c (c1) C (=O) O) C) OCCC

Chemical Information

2-Methyl-5-propoxybenzoic acid

CAS Number	1282679-69-9
PubChem CID	82165935
IUPAC Name	2-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(=C(C=C1)C)C(=O)O

InChI

InChI=1S/C11H14O3/c1-3-6-14-9-5-4-8(2)10(7-9)11(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)

InChIKey

YGUBYCFKBVEGMZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1282679-69-9

CID: 82165935

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
OR1063922-01	5-Methyl-2-propoxybenzoic acid
OR1086031-01	3-Methyl-5-propoxybenzoic acid
OR1081596-01	4-methyl-2-propoxybenzoic acid
OR1082231	2-Methyl-4-propoxybenzoic acid
OR968330-01	5-Chloro-2-propoxybenzoic acid
PC1015086	2-Fluoro-5-propoxybenzoic acid
OR1085044-01	3-Chloro-5-methyl-4-propoxybenzoic acid
OR350317-01	2-Propoxybenzoic acid
PC1016703-01	2,5-Difluoro-4-propoxybenzoic acid
OR1095069	3-Methyl-4-propoxybenzoic acid

Catalog	Name
sc-318565	5-Chloro-2-propoxybenzoic acid
sc-318349	5-Bromo-2-propoxybenzoic acid
020090	2-Propoxybenzoic Acid
sc-265861	2-n-Propoxybenzoic acid
424530-01	3-Bromo-5-propoxybenzoic acid
sc-307032	2-Bromo-5-methoxy-4-propoxybenzoic acid
EWB27543-01	2- (Cyclopentyloxy) -4-propoxybenzoic acid
sc-313220	3-Methoxy-2-propoxybenzoic acid
FWB11854-01	2-Butoxy-4-propoxybenzoic acid
EWB27651-01	2-Ethoxy-4-propoxybenzoic acid