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Isopropyl 3-hydroxydecanoate

CAT: 0127-OR1091126-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1091126-01Size:250 mg
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CAS Number
3002423-42-6
MDL Number
MFCD35186228
Purity
97%
Smiles
CC (OC (=O) CC (CCCCCCC) O) C

Chemical Information

Isopropyl 3-hydroxydecanoate
CAS Number3002423-42-6
PubChem CID165175579
IUPAC Namepropan-2-yl 3-hydroxydecanoate
Molecular FormulaC13H26O3
Molecular Weight230.34
XLogP3.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count16
Formal Charge0
Complexity178
SMILES
CCCCCCCC(CC(=O)OC(C)C)O
InChI
InChI=1S/C13H26O3/c1-4-5-6-7-8-9-12(14)10-13(15)16-11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKey
LNZCBRQZWMEJDA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isopropyl 3-hydroxydecanoate
CAS: 3002423-42-6
CID: 165175579
Formula: C13H26O3
MW: 230.34
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.34
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass230.18819469
Monoisotopic Mass230.18819469
Topological Polar Surface Area46.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity178
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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