CAS RN: 1077-16-3
Hexylbenzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260406 | 1ml / 5ml / 25ml / 100ml | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
- Product code: SSC-009148
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 |
1077-16-3 / hexylbenzene
Hexylbenzene | 1-Phenylhexane | N-HEXYLBENZENE
Basic Information
CAS
1077-16-3
Multi CAS
Yes
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
SMILES
CCCCCCC1=CC=CC=C1
InChI
InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
InChIKey
LTEQMZWBSYACLV-UHFFFAOYSA-N
Synonyms
Hexylbenzene
1-Phenylhexane
N-HEXYLBENZENE
Benzene, hexyl-
Hexane, 1-phenyl-
Physical Properties
Physical Description
Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
Molar refractivity
54.29
TPSA
0.0000
LogP / Solubility
WLOGP
3.81
MLOGP
3.35
XLogP3
5.5
Consensus LogP
4.22
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
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)
-1.01
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)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (93.8%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (93.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (93.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400 (81.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
