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rac Geosmin-d3

CAT: 0572-TRC-G364502-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G364502-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
135441-88-2
Synonyms
rac Geosmin-d3
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])[C@]12CCCC[C@]1(O)[C@@H](C)CCC2
Molecular Formula
C12 D3 H19 O
Molecular Weight
185.321
InChI
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1/i2D3
Additionnal Information
IUPAC name: (4S,4aS,8aR)-4-methyl-8a-(trideuteriomethyl)-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
Shipping Conditions
Room Temperature

Chemical Information

rac Geosmin-d3
CAS Number135441-88-2
PubChem CID46783541
IUPAC Name(4S,4aS,8aR)-4-methyl-8a-(trideuteriomethyl)-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
Molecular FormulaC12H22O
Molecular Weight185.32
XLogP3.3
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity201
SMILES
[2H]C([2H])([2H])[C@]12CCCC[C@@]1([C@H](CCC2)C)O
InChI
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1/i2D3
InChIKey
JLPUXFOGCDVKGO-VQNRWZNNSA-N
Chemical Structure
2D Structure
2D structure of rac Geosmin-d3
CAS: 135441-88-2
CID: 46783541
Formula: C12H22O
MW: 185.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight185.32
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass185.185895559
Monoisotopic Mass185.185895559
Topological Polar Surface Area20.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity201
Isotope Atom Count3
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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