2-methoxy-5-pentylbenzoic acid

CAT: 0127-OR1090419-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1090419-01Size:250 mg

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CAS Number

2918893-73-7

MDL Number

MFCD34771360

Purity

95%

Smiles

C1c (ccc (c1C (=O) O) OC) CCCCC

Chemical Information

2-Methoxy-5-pentylbenzoic acid

CAS Number	2918893-73-7
PubChem CID	177689089
IUPAC Name	2-methoxy-5-pentylbenzoic acid
Molecular Formula	C13H18O3
Molecular Weight	222.28
XLogP	3.8
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	16
Formal Charge	0
Complexity	215

SMILES

CCCCCC1=CC(=C(C=C1)OC)C(=O)O

InChI

InChI=1S/C13H18O3/c1-3-4-5-6-10-7-8-12(16-2)11(9-10)13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)

InChIKey

VUJWKJOCKBRVLT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2918893-73-7

CID: 177689089

Formula: C13H18O3

MW: 222.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.28
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	222.125594432
Monoisotopic Mass	222.125594432
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	215
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
OR470353	2-Hydroxy-5-pentylbenzoic acid
OR1090337-01	2-ethoxy-5-pentylbenzoic acid
OR21922-01	4-Pentylbenzoic acid
BUP15803-01	2-Methoxy-5-sulfamoylbenzoic acid
OR908297-01	5-Methoxy-2-methylphenylboronic acid
OR1081097-01	2-methoxy-5-methylisonicotinic acid
OR51853-01	5-Methoxy-2-methylbenzoic acid
OR1082223-01	2-methoxy-5-propylbenzoic acid
OR1093263	2-Methoxy-5-phenoxybenzoic acid
OR4117-01	2-Methoxy-5-formylbenzeneboronic acid

Catalog	Name
sc-262124A	4-Pentylbenzoic acid
FD61416-01	2,4-Dihydroxy-6-pentylbenzoic acid
P04595-01	P-Pentylbenzoic acid 99%
FD76773-01	2,6-Dihydroxy-4-pentylbenzoic acid
abx183640-01	4-n-Pentylbenzoic acid
UNA32594-01	2-Pyrimidinecarboxylic Acid, 5-Methoxy-
ICA50624	2-Methoxy-5-methylphenylacetic acid
FM64217-01	5-Methoxy-2-nitrobenzoic acid
FM139661-01	5-Methoxy-2-methylbenzoic acid
MBS3603525-01	2-Methoxy-5-sulfamoylbenzoic acid