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CAS 15174-47-7 alpha-Methylcinnamylaldehyde molecular structure lightbox
CAS RN: 15174-47-7

alpha-Methylcinnamylaldehyde

  • Product code: SSC-061556
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 15174-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ＞97% 0 Out of Stock Hong Kong Inquiry

15174-47-7 / (E)-2-methyl-3-phenylprop-2-enal

Standard CAS: 15174-47-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
15174-47-7
Multi CAS
No
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

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

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