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CAS 1196-58-3 (1-Ethylpropyl)benzene molecular structure lightbox
CAS RN: 1196-58-3

(1-Ethylpropyl)benzene

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250225 1ml Out of stock 5-7 business days Inquiry
Batchno.20250306 200μl In stock Shanghai, Shandong Inquiry
  • Product code: SSC-020144
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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: 1ml
  • Available purity: ≥99%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1196-58-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1ml ≥99% 0 Out of Stock Shenzhen Inquiry

1196-58-3 / pentan-3-ylbenzene

(1-Ethylpropyl)benzene | 3-PHENYLPENTANE | Benzene, (1-ethylpropyl)-

Standard CAS: 1196-58-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196-58-3
Multi CAS
No
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
SMILES
CCC(CC)C1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey
PBWHJRFXUPLZDS-UHFFFAOYSA-N
Synonyms
(1-Ethylpropyl)benzene 3-PHENYLPENTANE Benzene, (1-ethylpropyl)- pentan-3-ylbenzene RX6MN973H3

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
Molar refractivity
49.77
TPSA
0.0000

LogP / Solubility

WLOGP
3.59
MLOGP
3.15
XLogP3
4.1
Consensus LogP
3.61
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.08

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
Signal
Warning
GHS Hazard Statements
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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