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11-Mercaptoundecanoic Acid

CAT: 0572-TRC-M220485-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-M220485-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
71310-21-9
Hazard Statement
Causes skin irritation; UN number: UN3335; Packing Group: III
Purity
>95% (HPLC)
Smiles
C(CCCCCS)CCCCC(=O)O
Molecular Formula
C11H22O2S
Molecular Weight
218.36
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

11-Mercaptoundecanoic Acid
CAS Number71310-21-9
PubChem CID543502
IUPAC Name11-sulfanylundecanoic acid
Molecular FormulaC11H22O2S
Molecular Weight218.36
XLogP4
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count14
Formal Charge0
Complexity137
SMILES
C(CCCCCS)CCCCC(=O)O
InChI
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
InChIKey
GWOLZNVIRIHJHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 11-Mercaptoundecanoic Acid
CAS: 71310-21-9
CID: 543502
Formula: C11H22O2S
MW: 218.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.36
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass218.13405111
Monoisotopic Mass218.13405111
Topological Polar Surface Area38.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity137
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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