Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1117-60-8 / (3R)-3,7-dimethyloctan-1-ol
3,7-Dimethyloctan-1-ol | 3,7-Dimethyl-1-octanol | Tetrahydrogeraniol
Basic Information
CAS
1117-60-8
Multi CAS
Yes
Molecular Formula
C10H22O
Molecular Weight
158.280000
Exact Mass
158.167065
SMILES
C[C@H](CCCC(C)C)CCO
InChI
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m1/s1
InChIKey
PRNCMAKCNVRZFX-SNVBAGLBSA-N
Synonyms
3,7-Dimethyloctan-1-ol
3,7-Dimethyl-1-octanol
Tetrahydrogeraniol
Dihydrocitronellol
Geraniol tetrahydride
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.56
TPSA
20.23
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.6
Consensus LogP
2.97
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
