Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
103-61-7 / [(E)-3-phenylprop-2-enyl] butanoate
butanoic acid 3-phenyl-2-propenyl ester | 3-PHENYLPROP-2-EN-1-YL BUTANOATE | (E)-cinnamyl butyrate
Basic Information
CAS
103-61-7
Multi CAS
Yes
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
SMILES
CCCC(=O)OC/C=C/C1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
InChIKey
YZYPQKZWNXANRB-UXBLZVDNSA-N
Synonyms
butanoic acid 3-phenyl-2-propenyl ester
3-PHENYLPROP-2-EN-1-YL BUTANOATE
(E)-cinnamyl butyrate
Butyric Acid Cinnamyl Ester
SCHEMBL356661
Physical Properties
Density
1.010-1.020
Physical Description
Colourless to yellowish liquid, fruity slightly floral balsamic odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
61.34
TPSA
26.3
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.1
Consensus LogP
2.94
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (13.8%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (13.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (13.8%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (13.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (13.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
