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tert-Butyl 8-Hydroxyoctanoate

CAT: 0572-TRC-B693225-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B693225-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
401901-41-5
Synonyms
8-Hydroxyoctanoic Acid 1,1-Dimethylethyl Ester
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC(C)(C)OC(=O)CCCCCCCO
Molecular Formula
C12 H24 O3
Molecular Weight
216.32
InChI
InChI=1S/C12H24O3/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h13H,4-10H2,1-3H3
Additionnal Information
IUPAC name: tert-butyl 8-hydroxyoctanoate
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Tert-butyl 8-hydroxyoctanoate
CAS Number401901-41-5
PubChem CID17854069
IUPAC Nametert-butyl 8-hydroxyoctanoate
Molecular FormulaC12H24O3
Molecular Weight216.32
XLogP2.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count15
Formal Charge0
Complexity170
SMILES
CC(C)(C)OC(=O)CCCCCCCO
InChI
InChI=1S/C12H24O3/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h13H,4-10H2,1-3H3
InChIKey
BFFNOXGQNLNKTJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tert-butyl 8-hydroxyoctanoate
CAS: 401901-41-5
CID: 17854069
Formula: C12H24O3
MW: 216.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.32
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass216.17254462
Monoisotopic Mass216.17254462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity170
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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