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(1R,4R) -Methyl 4- (hydroxymethyl) cyclohexanecarboxylate

CAT: 1266-JH611490Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH611490Size:1 Each
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CAS Number
110928-44-4
UN Code
UN 3439
Hazard Statement
Xi
Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
Molecular Formula
C9H16O3
Molecular Weight
172.22
Product Name Synonym
(1r,4r) -methyl4- (hydroxymethyl) cyclohexanecarboxylate
Physical Properties
White crystalline powder
Hazardous Class
6.1
Safety Statements
S24/25
Density
1.43g/cm3
Flash Point
326.9oC
RIDADR
UN 3439
Melting Point
132-135oC

Chemical Information

Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester
CAS Number110928-44-4
PubChem CID11073869
IUPAC Namemethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
Molecular FormulaC9H16O3
Molecular Weight172.22
XLogP0.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity148
SMILES
COC(=O)C1CCC(CC1)CO
InChI
InChI=1S/C9H16O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8,10H,2-6H2,1H3
InChIKey
KOGYKIDJFOMAOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester
CAS: 110928-44-4
CID: 11073869
Formula: C9H16O3
MW: 172.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.22
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass172.109944368
Monoisotopic Mass172.109944368
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity148
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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