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CAS 13586-68-0 p-tert-butyl-2-methylcinnamaldehyde molecular structure lightbox
CAS RN: 13586-68-0

p-tert-butyl-2-methylcinnamaldehyde

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251120 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13586-68-0
  • Purity/Analytical Methods: >99.0%
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13586-68-0 / 3-(4-tert-butylphenyl)-2-methylprop-2-enal

Standard CAS: 13586-68-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13586-68-0
Multi CAS
No
Molecular Formula
C14H18O
Molecular Weight
202.290000
Exact Mass
202.135765
SMILES
CC(=CC1=CC=C(C=C1)C(C)(C)C)C=O
InChI
InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3
InChIKey
ZZSXZEFWZXSQPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
64.86
TPSA
17.07

LogP / Solubility

WLOGP
3.59
MLOGP
3.16
XLogP3
3.9
Consensus LogP
3.55
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H361 (98.1%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H400 (98.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (98.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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