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CAS 114651-37-5 Cyclohexane-1,4-dimethanolmonovinylether molecular structure lightbox
CAS RN: 114651-37-5

Cyclohexane-1,4-dimethanolmonovinylether

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  • Product code: starshine_CAS114651-37-5
  • Purity/Analytical Methods: >99.0%
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114651-37-5 / [4-(ethenoxymethyl)cyclohexyl]methanol

Cyclohexanemethanol, 4-((ethenyloxy)methyl)- | Cyclohexanemethanol, 4-[(ethenyloxy)methyl]- | RefChem:580584

Standard CAS: 114651-37-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114651-37-5
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
SMILES
C=COCC1CCC(CC1)CO
InChI
InChI=1S/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2
InChIKey
INRGAWUQFOBNKL-UHFFFAOYSA-N
Synonyms
Cyclohexanemethanol, 4-((ethenyloxy)methyl)- Cyclohexanemethanol, 4-[(ethenyloxy)methyl]- RefChem:580584 Cyclohexanemethanol, 4-(ethenyloxy)methyl- 601-318-8

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.68
TPSA
29.46

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.9
Consensus LogP
1.85
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.38

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
H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H412 (97.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501

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