Methyl 5- (hydroxymethyl) -2-methylbenzoate

CAT: 0926-XCA98524-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-XCA98524-01Size:50 mg

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CAS Number

72985-24-1

MDL Number

MFCD23709558

Smiles

O=C (OC) C1=CC (CO) =CC=C1C

Molecular Formula

C10H12O3

Molecular Weight

180.2 g/mol

Controlled

Chemical Information

Methyl 5-(hydroxymethyl)-2-methylbenzoate

CAS Number	72985-24-1
PubChem CID	68502594
IUPAC Name	methyl 5-(hydroxymethyl)-2-methylbenzoate
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	1.9
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	179

SMILES

CC1=C(C=C(C=C1)CO)C(=O)OC

InChI

InChI=1S/C10H12O3/c1-7-3-4-8(6-11)5-9(7)10(12)13-2/h3-5,11H,6H2,1-2H3

InChIKey

ADAWLFHEMUIDFU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72985-24-1

CID: 68502594

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	180.078644241
Monoisotopic Mass	180.078644241
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	179
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
FWA14528-01	Methyl 4- (hydroxymethyl) -2-methylbenzoate
CHC43271-01	Methyl 3- (hydroxymethyl) -4-methylbenzoate
KHD03000-01	Methyl 5- (cyanomethyl) -2-methylbenzoate
FM25385	Methyl 2-amino-5-methylbenzoate
ACB14896-01	Methyl 5-formyl-2-methylbenzoate
DWB23009-01	Methyl 2- (chlorosulfonyl) -5-methylbenzoate
FM170860	Methyl 5-hydroxy-2-methylbenzoate
ZDA58513	Methyl 5-chloro-2-methylbenzoate
DEA44054	Methyl 5-iodo-2-methylbenzoate
FA12606	Methyl 5-amino-2-methylbenzoate

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