Methyl 3- (hydroxymethyl) cyclohexanecarboxylate

CAT: 0127-OR1057850-04Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1057850-04Size:5 g

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CAS Number

201424-15-9

MDL Number

MFCD02260047

Purity

97%

Smiles

O=C(C1CC(CO)CCC1)OC

Chemical Information

Methyl 3-(hydroxymethyl)cyclohexanecarboxylate

CAS Number	201424-15-9
PubChem CID	22258785
IUPAC Name	methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
Molecular Formula	C9H16O3
Molecular Weight	172.22
XLogP	1
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	156

SMILES

COC(=O)C1CCCC(C1)CO

InChI

InChI=1S/C9H16O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h7-8,10H,2-6H2,1H3

InChIKey

JNCPTEDQFZOIHX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 201424-15-9

CID: 22258785

Formula: C9H16O3

MW: 172.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.22
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	172.109944368
Monoisotopic Mass	172.109944368
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	156
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1101493	Methyl 4- (Hydroxymethyl) Cyclohexanecarboxylate
OR1068234-01	Cis-Methyl 4- (hydroxymethyl) cyclohexanecarboxylate
OR917667-01	(1R,4R) -Methyl 4- (hydroxymethyl) cyclohexanecarboxylate
OR1051622	Tert-Butyl 3- (hydroxymethyl) cyclohexanecarboxylate
OR1054009-01	Ethyl 1- (hydroxymethyl) cyclohexanecarboxylate
BUP19443	Methyl cyclohexanecarboxylate
OR350217	Methyl cyclohexanecarboxylate
OR1007042-01	Trans-Ethyl 4- (hydroxymethyl) cyclohexanecarboxylate
OR1004805-01	Methyl 1- (3-phenylpropyl) cyclohexanecarboxylate
OR74120-01	Methyl 4- (bromomethyl) cyclohexanecarboxylate

Catalog	Name
M327123	Methyl 4-(Hydroxymethyl)cyclohexanecarboxylate
FM143110-01	Trans-Methyl 4- (hydroxymethyl) cyclohexanecarboxylate
JH611490	(1R,4R) -Methyl 4- (hydroxymethyl) cyclohexanecarboxylate
MBS5756881	Methyl cyclohexanecarboxylate
HY-W007704R-01	Methyl cyclohexanecarboxylate (Standard)
sc-263474A	Methyl 1-aminomethyl-cyclohexanecarboxylate
sc-269404	Methyl 1-aminomethyl-cyclohexanecarboxylate HCl
sc-489230	Methyl 4- (Aminomethyl) cyclohexanecarboxylate Hydrochloride
EBA27588	Methyl trans-4- (Aminomethyl) cyclohexanecarboxylate Hydrochloride
KRB63710-01	Methyl 2-oxo-5- (trifluoromethyl) cyclohexanecarboxylate