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CAS 20056-66-0 3-PENTYL-PHENOL molecular structure lightbox
CAS RN: 20056-66-0

3-PENTYL-PHENOL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS20056-66-0
  • Purity/Analytical Methods: >99.0%
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20056-66-0 / 3-pentylphenol

Standard CAS: 20056-66-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20056-66-0
Multi CAS
No
Molecular Formula
C11H16O
Molecular Weight
164.240000
Exact Mass
164.120115
SMILES
CCCCCC1=CC(=CC=C1)O
InChI
InChI=1S/C11H16O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h5,7-9,12H,2-4,6H2,1H3
InChIKey
LWZQGUMHXPGQAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.34
TPSA
20.23

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
4
Consensus LogP
3.29
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly 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)
-1.5

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501

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