CAS RN: 84-64-0
BUTYL CYCLOHEXYL PHTHALATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS84-64-0
- Purity/Analytical Methods: >99.0%
84-64-0 / 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate
Basic Information
CAS
84-64-0
Multi CAS
No
Molecular Formula
C18H24O4
Molecular Weight
304.400000
Exact Mass
304.167459
InChI
InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3
InChIKey
BHKLONWXRPJNAE-UHFFFAOYSA-N
Physical Properties
Boiling Point
189-222 °C at 5 mm Hg
Density
1.078 (NTP, 1992) - Denser than water; will sink
1.076 at 25 °C
Physical Description
Butyl cyclohexyl phthalate is a clear brown slightly viscous liquid with a very mild odor. (NTP, 1992)
Insoluble in water (0.28 mg/L at 25 deg C); [ChemIDplus] Clear liquid; [HSDB] Clear brown liquid; [CAMEO]
Appearance
Colorless liquid
Clear liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
83.92
TPSA
52.6
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
5.3
Consensus LogP
4.36
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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