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CAS 1012-72-2 1,4-Di-tert-butylbenzene molecular structure lightbox
CAS RN: 1012-72-2

1,4-Di-tert-butylbenzene

Product Availability

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251105 100g Out of stock Inquiry
Batchno.20250521 10g Out of stock Inquiry
Batchno.20250810 1g In stock Shanghai, Chengdu Inquiry
Batchno.20250825 25g In stock Shanghai Inquiry
Batchno.20251031 5g Out of stock Inquiry
  • Product code: SSC-002045
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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: 25g
  • Available purity: ≥95%
  • 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 1012-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

1012-72-2 / 1,4-ditert-butylbenzene

1,4-Di-tert-butylbenzene | Bis(1,1-dimethylethyl)benzene | 55PTX4KH71

Standard CAS: 1012-72-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1012-72-2
Multi CAS
No
Molecular Formula
C14H22
Molecular Weight
190.320000
Exact Mass
190.172151
SMILES
CC(C)(C)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
InChIKey
OOWNNCMFKFBNOF-UHFFFAOYSA-N
Synonyms
1,4-Di-tert-butylbenzene Bis(1,1-dimethylethyl)benzene 55PTX4KH71 NSC-6342 para-di-tert-butylbenzene

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
Molar refractivity
63.84
TPSA
0.0000

LogP / Solubility

WLOGP
4.28
MLOGP
3.77
XLogP3
5.3
Consensus LogP
4.45
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-0.84

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)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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