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Aprepitant Impurity 19

CAT: 1596-AR-A06911-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A06911-03Size:50 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78-69-3
Molecular Formula
C10H22O
Molecular Weight
158.29
API Name
Aprepitant

Chemical Information

Tetrahydrolinalool

3,7-dimethyl-3-octanol is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a medium-chain fatty alcohol, a tertiary alcohol and an alkyl alcohol.

CAS Number78-69-3
PubChem CID6548
IUPAC Name3,7-dimethyloctan-3-ol
Molecular FormulaC10H22O
Molecular Weight158.28
XLogP3.3
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity99
SMILES
CCC(C)(CCCC(C)C)O
InChI
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
InChIKey
DLHQZZUEERVIGQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrahydrolinalool
CAS: 78-69-3
CID: 6548
Formula: C10H22O
MW: 158.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.28
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass158.167065321
Monoisotopic Mass158.167065321
Topological Polar Surface Area20.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity99
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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