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CAS 104-65-4 CINNAMYL FORMATE molecular structure lightbox
CAS RN: 104-65-4

CINNAMYL FORMATE

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  • Product code: starshine_CAS104-65-4
  • Purity/Analytical Methods: >99.0%
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104-65-4 / [(E)-3-phenylprop-2-enyl] formate

3-Phenylallyl formate | SCHEMBL22461 | SCHEMBL844566

Standard CAS: 104-65-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104-65-4
Multi CAS
Yes
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
SMILES
C1=CC=C(C=C1)/C=C/COC=O
InChI
InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+
InChIKey
LBHJXKYRYCUGPD-QPJJXVBHSA-N
Synonyms
3-Phenylallyl formate SCHEMBL22461 SCHEMBL844566 3-phenylprop-2-en-1-yl formate AKOS030228080

Physical Properties

Density
1.075-1.082
Physical Description
Colourless to slightly yellow liquid, green, herbaceous, balsamic odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
47.49
TPSA
26.3

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
2.5
Consensus LogP
2
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (84.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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