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2,6-Dimethyloctane-1,8-diol

CAT: 0572-TRC-D476408-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D476408-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
75656-41-6
Hazard Statement
No Data Available
Smiles
CC(CO)CCCC(C)CCO
Molecular Formula
C10 H22 O2
Molecular Weight
174.28
InChI
InChI=1S/C10H22O2/c1-9(6-7-11)4-3-5-10(2)8-12/h9-12H,3-8H2,1-2H3
Additionnal Information
IUPAC name: 2,6-dimethyloctane-1,8-diol
Shipping Conditions
Room Temperature

Chemical Information

2,6-Dimethyloctane-1,8-diol
CAS Number75656-41-6
PubChem CID13498517
IUPAC Name2,6-dimethyloctane-1,8-diol
Molecular FormulaC10H22O2
Molecular Weight174.28
XLogP2.2
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity93
SMILES
CC(CCCC(C)CO)CCO
InChI
InChI=1S/C10H22O2/c1-9(6-7-11)4-3-5-10(2)8-12/h9-12H,3-8H2,1-2H3
InChIKey
UZJMKFMEYZHESV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Dimethyloctane-1,8-diol
CAS: 75656-41-6
CID: 13498517
Formula: C10H22O2
MW: 174.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.28
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass174.161979940
Monoisotopic Mass174.161979940
Topological Polar Surface Area40.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity93.8
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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420941-012,6-Dimethyloctane-1,8-diol
HY-W5401762,6-Dimethyloctane
OR1027780-01(3R,6R) -2,7-Dimethyloctane-3,6-Diol
AAA10774-013,7-Dimethyloctane-1,7-diol
OR23723,6-Dimethyloctane
1597932,2-Dimethyloctane
BCA513412,7-Dimethyloctane-3,6-dione
OR23712,3-Dimethyloctane
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