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CAS 1197-34-8 3,5-diethylphenol molecular structure lightbox
CAS RN: 1197-34-8

3,5-diethylphenol

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Batchno.20250413 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1197-34-8
  • Purity/Analytical Methods: >99.0%
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1197-34-8 / 3,5-diethylphenol

3,5-Diethylphenol | Phenol, 3,5-diethyl- | EINECS 214-824-5

Standard CAS: 1197-34-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1197-34-8
Multi CAS
No
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
SMILES
CCC1=CC(=CC(=C1)O)CC
InChI
InChI=1S/C10H14O/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7,11H,3-4H2,1-2H3
InChIKey
LPCJHUPMQKSPDC-UHFFFAOYSA-N
Synonyms
3,5-Diethylphenol Phenol, 3,5-diethyl- EINECS 214-824-5 UNII-3J020II895 3J020II895

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.86
TPSA
20.23

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
3.2
Consensus LogP
2.64
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-1.85

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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