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3-Mercaptohexyl Hexanoate

CAT: 0572-TRC-M192460-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M192460-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
136954-22-8
Hazard Statement
No Data Available
Smiles
CCCCCC(=O)OCCC(CCC)S
Molecular Formula
C12H24O2S
Molecular Weight
232.39
Shipping Conditions
Room Temperature

Chemical Information

3-Mercaptohexyl hexanoate

3-Mercaptohexyl hexanoate is a fatty acid ester.

CAS Number136954-22-8
PubChem CID536987
IUPAC Name3-sulfanylhexyl hexanoate
Molecular FormulaC12H24O2S
Molecular Weight232.38
XLogP4
Topological Polar Surface Area27.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count15
Formal Charge0
Complexity160
SMILES
CCCCCC(=O)OCCC(CCC)S
InChI
InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3
InChIKey
KVXKOWZLYWBURN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Mercaptohexyl hexanoate
CAS: 136954-22-8
CID: 536987
Formula: C12H24O2S
MW: 232.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.38
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass232.14970118
Monoisotopic Mass232.14970118
Topological Polar Surface Area27.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity160
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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