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CAS 1075-38-3 3-tert-Butyltoluene molecular structure lightbox
CAS RN: 1075-38-3

3-tert-Butyltoluene

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250621 1g In stock Shanghai, Shandong Inquiry
Batchno.20260316 200mg In stock Shanghai Inquiry
  • Product code: SSC-009047
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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: 1g
  • Available purity: ≥98%
  • 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 1075-38-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

1075-38-3 / 1-tert-butyl-3-methylbenzene

3-tert-Butyltoluene | RefChem:505413 | 677-961-3

Standard CAS: 1075-38-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1075-38-3
Multi CAS
Yes
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
SMILES
CC1=CC(=CC=C1)C(C)(C)C
InChI
InChI=1S/C11H16/c1-9-6-5-7-10(8-9)11(2,3)4/h5-8H,1-4H3
InChIKey
JTIAYWZZZOZUTK-UHFFFAOYSA-N
Synonyms
3-tert-Butyltoluene RefChem:505413 677-961-3 1-tert-Butyl-3-methylbenzene 1-(tert-Butyl)-3-methylbenzene

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
Molar refractivity
49.88
TPSA
0.0000

LogP / Solubility

WLOGP
3.29
MLOGP
2.89
XLogP3
4.5
Consensus LogP
3.56
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-1.29

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)
Flammable Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H226 (20%): Flammable liquid and vapor [Warning Flammable liquids] H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P337+P317, P361+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501

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