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 | Beijing | Inquiry |
100-18-5 / 1,4-di(propan-2-yl)benzene
1,4-DIISOPROPYLBENZENE | p-Diisopropylbenzene | Benzene, 1,4-bis(1-methylethyl)-
Basic Information
CAS
100-18-5
Multi CAS
No
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
SMILES
CC(C)C1=CC=C(C=C1)C(C)C
InChI
InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3
InChIKey
SPPWGCYEYAMHDT-UHFFFAOYSA-N
Synonyms
1,4-DIISOPROPYLBENZENE
p-Diisopropylbenzene
Benzene, 1,4-bis(1-methylethyl)-
Benzene, p-diisopropyl-
p-Diisopropylbenzol
Physical Properties
Melting Point
-17.1 °C
Boiling Point
210.3 °C
Density
0.8568 AT 20 °C/4 °C
Physical Description
Gas or Vapor; Liquid
White solid; [HSDB] Colorless liquid
Appearance
Liquid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
Molar refractivity
54.62
TPSA
0.0000
LogP / Solubility
WLOGP
3.93
MLOGP
3.46
XLogP3
4.9
Consensus LogP
4.1
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
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)
-0.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (74.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H335 (14.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H336 (14.7%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
H361 (14.7%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
H400 (16%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P261, P264, P271, P273, P280, P302+P352, P304+P340, P318, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, and P501
P210, P280, P370+P378, P403, and P501
