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CAS 17540-75-9 4-sec-Butyl-2,6-di-tert-butylphenol molecular structure lightbox
CAS RN: 17540-75-9

4-sec-Butyl-2,6-di-tert-butylphenol

  • Product code: SSC-076979
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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: ≥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 17540-75-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

17540-75-9 / 4-butan-2-yl-2,6-ditert-butylphenol

Standard CAS: 17540-75-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17540-75-9
Multi CAS
No
Molecular Formula
C18H30O
Molecular Weight
262.400000
Exact Mass
262.229666
SMILES
CCC(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3
InChIKey
BFZOTKYPSZSDEV-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
84.21
TPSA
20.23

LogP / Solubility

WLOGP
5.5
MLOGP
4.85
XLogP3
6.6
Consensus LogP
5.65
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

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)
-0.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Health Hazard
Signal
Warning
GHS Hazard Statements
H315 (60.1%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (27.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (17.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (17%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H400 (58.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 P260, P319, and P501

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