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: 25ml
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 25ml | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1078-71-3 / heptylbenzene
Heptylbenzene | 1-PHENYLHEPTANE | n-Heptylbenzene
Basic Information
CAS
1078-71-3
Multi CAS
Yes
Molecular Formula
C13H20
Molecular Weight
176.300000
Exact Mass
176.156501
SMILES
CCCCCCCC1=CC=CC=C1
InChI
InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKey
LBNXAWYDQUGHGX-UHFFFAOYSA-N
Synonyms
Heptylbenzene
1-PHENYLHEPTANE
n-Heptylbenzene
Benzene, heptyl-
1-heptylbenzene
Physical Properties
Physical Description
Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
6
Molar refractivity
58.91
TPSA
0.0000
LogP / Solubility
WLOGP
4.2
MLOGP
3.69
XLogP3
6.1
Consensus LogP
4.66
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81
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
1.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (92.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501
