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CAS 1138-52-9 3,5-Di-tert-butylphenol molecular structure lightbox
CAS RN: 1138-52-9

3,5-Di-tert-butylphenol

  • Product code: SSC-013790
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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, 100g
  • Available purity: ≥97%
  • 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 1138-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry
100g ≥97% 0 Out of Stock Hong Kong Inquiry

1138-52-9 / 3,5-ditert-butylphenol

3,5-Di-tert-butylphenol | 3,5-Di-t-butylphenol | Phenol, 3,5-bis(1,1-dimethylethyl)-

Standard CAS: 1138-52-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1138-52-9
Multi CAS
No
Molecular Formula
C14H22O
Molecular Weight
206.320000
Exact Mass
206.167065
SMILES
CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
InChI
InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
InChIKey
ZDWSNKPLZUXBPE-UHFFFAOYSA-N
Synonyms
3,5-Di-tert-butylphenol 3,5-Di-t-butylphenol Phenol, 3,5-bis(1,1-dimethylethyl)- Phenol, 3,5-di-tert-butyl- F4SMH8G9W7

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.51
TPSA
20.23

LogP / Solubility

WLOGP
3.99
MLOGP
3.51
XLogP3
4.9
Consensus LogP
4.13
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-1.15

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (93%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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