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CAS 1687-61-2 6-ethyl-m-cresol molecular structure lightbox
CAS RN: 1687-61-2

6-ethyl-m-cresol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1687-61-2
  • Purity/Analytical Methods: >99.0%
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1687-61-2 / 2-ethyl-5-methylphenol

Standard CAS: 1687-61-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1687-61-2
Multi CAS
No
Molecular Formula
C9H12O
Molecular Weight
136.190000
Exact Mass
136.088815
SMILES
CCC1=C(C=C(C=C1)C)O
InChI
InChI=1S/C9H12O/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3
InChIKey
LTRVUFFOMIUCPJ-UHFFFAOYSA-N

Physical Properties

Melting Point
42 - 44 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.22
TPSA
20.23

LogP / Solubility

WLOGP
2.26
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.35
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately 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)
-1.94

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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