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CAS 1014-60-4 1,3-DI-TERT-BUTYLBENZENE molecular structure lightbox
CAS RN: 1014-60-4

1,3-DI-TERT-BUTYLBENZENE

  • Product code: SSC-002242
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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: 5g
  • 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 1014-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1014-60-4 / 1,3-ditert-butylbenzene

1,3-Di-tert-butylbenzene | Benzene, 1,3-bis(1,1-dimethylethyl)- | 1,3-ditert-butylbenzene

Standard CAS: 1014-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1014-60-4
Multi CAS
No
Molecular Formula
C14H22
Molecular Weight
190.320000
Exact Mass
190.172151
SMILES
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
InChI
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
InChIKey
ILNDSSCEZZFNGE-UHFFFAOYSA-N
Synonyms
1,3-Di-tert-butylbenzene Benzene, 1,3-bis(1,1-dimethylethyl)- 1,3-ditert-butylbenzene Benzene, m-di-tert-butyl- m-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
5.8
Consensus LogP
4.62
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

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