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2- (1-Hydroxycyclohexyl) acetic acid

CAT: 0127-OR1074712-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1074712-01Size:100 mg
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CAS Number
14399-63-4
MDL Number
MFCD01028654
Purity
95%
Smiles
O=C(O)CC1(O)CCCCC1

Chemical Information

2-(1-Hydroxycyclohexyl)acetic acid

(1-hydroxycyclohexyl)acetic acid is a 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. It is functionally related to an acetic acid.

CAS Number14399-63-4
PubChem CID248153
IUPAC Name2-(1-hydroxycyclohexyl)acetic acid
Molecular FormulaC8H14O3
Molecular Weight158.19
XLogP1.2
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity147
SMILES
C1CCC(CC1)(CC(=O)O)O
InChI
InChI=1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)
InChIKey
AADJJWDBCQRALD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(1-Hydroxycyclohexyl)acetic acid
CAS: 14399-63-4
CID: 248153
Formula: C8H14O3
MW: 158.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.19
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass158.094294304
Monoisotopic Mass158.094294304
Topological Polar Surface Area57.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity147
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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