Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
123-96-6 / octan-2-ol
Basic Information
CAS
123-96-6
Multi CAS
No
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
SMILES
CCCCCCC(C)O
InChI
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChIKey
SJWFXCIHNDVPSH-UHFFFAOYSA-N
Physical Properties
Melting Point
-31.6 °C
Soluble in alcohol, ether, acetone; max absorption (vapor): 196 nm; max absorption (hexane): 175 nm (log e = 2.5); mp: -31.6 °C /dl-Form/
-38.6 °C
Boiling Point
179 °C
BP: 86 °C at 20 mm Hg; specific optical rotation: -9.9 deg at 17 °C/D /L-form/
179.00 to 181.00 °C. @ 760.00 mm Hg
178.5 °C
Density
0.8193 g/cu cm at 20 °C
Relative density (water = 1): 0.82
0.817-0.820 (20°)
Physical Description
Liquid
Colorless oily liquid; [ICSC]
COLOURLESS OILY LIQUID WITH CHARACTERISTIC ODOUR.
colourless, oily liquid
Appearance
Liquid
Colorless liquid
State
Liquid
Storage Conditions
Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place.
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.44
TPSA
20.23
LogP / Solubility
WLOGP
2.34
MLOGP
2.05
XLogP3
2.9
Consensus LogP
2.43
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Flammable
Environmental Hazard
Health Hazard
Signal
Danger
Warning
GHS Hazard Statements
H315 (12.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (82.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (16.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H226 (25%): Flammable liquid and vapor [Warning Flammable liquids]
H411 (25%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364
P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501
P210, P264+P265, P280, P305+P351+P338, P337+P317, P370+P378, P403, and P501
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P301+P316, P303+P361+P353, P304+P340, P305+P351+P338, P319, P331, P332+P317, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501
P210, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, and P501
