4-methyl-2-propoxybenzoic acid

CAT: 0127-OR1081596-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1081596-01Size:250 mg

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CAS Number

1249812-16-5

Purity

95%

Smiles

C1cc (cc (c1C (=O) O) OCCC) C

Chemical Information

4-Methyl-2-propoxybenzoic acid

CAS Number	1249812-16-5
PubChem CID	21506924
IUPAC Name	4-methyl-2-propoxybenzoic acid
Molecular Formula	C11H14O3
Molecular Weight	194.23
XLogP	3.7
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=C(C=CC(=C1)C)C(=O)O

InChI

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

InChIKey

DXQPOGSFJQKWMB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1249812-16-5

CID: 21506924

Formula: C11H14O3

MW: 194.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.23
XLogP3	3.7
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
OR1082231	2-Methyl-4-propoxybenzoic acid
OR1095069	3-Methyl-4-propoxybenzoic acid
OR1096681-01	2-Methyl-5-propoxybenzoic acid
OR1063922-01	5-Methyl-2-propoxybenzoic acid
PC8853	2-Fluoro-4-propoxybenzoic acid
PC51389	4-Fluoro-2-propoxybenzoic acid
OR350317-01	2-Propoxybenzoic acid
OR1085044-01	3-Chloro-5-methyl-4-propoxybenzoic acid
OR4707-01	4-n-Propoxybenzoic acid
OR1086031-01	3-Methyl-5-propoxybenzoic acid

Catalog	Name
FP61815-01	4-Propoxybenzoic Acid
EWB27543-01	2- (Cyclopentyloxy) -4-propoxybenzoic acid
FWB11854-01	2-Butoxy-4-propoxybenzoic acid
EWB27651-01	2-Ethoxy-4-propoxybenzoic acid
MDA35970-01	4-Methoxy-2-propoxybenzoic acid
EWB27655-01	2- (Benzyloxy) -4-propoxybenzoic acid
EWB27648-01	2- (Difluoromethoxy) -4-propoxybenzoic acid
EEA21701-01	2-Methoxy-4-propoxybenzoic acid
430869-01	4-Bromo-2-propoxybenzoic acid
020090	2-Propoxybenzoic Acid