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CAS 139-70-8 3,7-Dimethyl-6-octylphenylacetate molecular structure lightbox
CAS RN: 139-70-8

3,7-Dimethyl-6-octylphenylacetate

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  • Product code: LIND905410
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139-70-8 / 3,7-dimethyloct-6-enyl 2-phenylacetate

Standard CAS: 139-70-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
139-70-8
Multi CAS
No
Molecular Formula
C18H26O2
Molecular Weight
274.400000
Exact Mass
274.193280
SMILES
CC(CCC=C(C)C)CCOC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
InChIKey
CVJBFMVLVJZZMM-UHFFFAOYSA-N

Physical Properties

Boiling Point
342.00 °C. @ 760.00 mm Hg
Density
0.958-0.960
Physical Description
Colourless, somewhat viscous liquid; sweet-herbaceous-rosy, yet heavy and very tenacious odour, reminiscent of the petals of roses
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
83.55
TPSA
26.3

LogP / Solubility

WLOGP
4.54
MLOGP
4.01
XLogP3
5.4
Consensus LogP
4.65
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 91 of 91 companies. For more detailed information, please visit ECHA C&L website.

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