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: 500g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 500g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
101-39-3 / (E)-2-methyl-3-phenylprop-2-enal
2-methylcinnamic aldehyde | DTXSID4025587 | DTXCID705587
Basic Information
CAS
101-39-3
Multi CAS
Yes
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
SMILES
C/C(=C\C1=CC=CC=C1)/C=O
InChI
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7+
InChIKey
VLUMOWNVWOXZAU-VQHVLOKHSA-N
Synonyms
2-methylcinnamic aldehyde
DTXSID4025587
DTXCID705587
RefChem:1063802
methylcinnamaldehyde
Physical Properties
Boiling Point
302 °F at 100 mmHg (NTP, 1992)
Density
1.0407 at 63 °F (NTP, 1992) - Denser than water; will sink
1.034-1.040
Physical Description
Alpha-methylcinnamaldehyde is a clear yellow liquid. (NTP, 1992)
Liquid; Liquid, Other Solid
Yellow liquid, cinnamon-like odour
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this chemical under refrigerated temperatures, and keep it away from oxidizing materials. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.16
TPSA
17.07
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.17
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
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)
-1.99
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
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (99.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H400 (84.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H411 (84.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501
