CAS RN: 104-53-0
3-Phenylpropionaldehyde
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251118 | 100g | In stock | Shanghai, Shandong, Guangdong | Inquiry | |
| Batchno.20250410 | 1kg | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250428 | 25g | In stock | Shanghai, Shandong, Guangdong, Chongqing | Inquiry | |
| Batchno.20260628 | 500g | In stock | Shanghai, Shandong | Inquiry | |
| Batchno.20260501 | 5g | In stock | Shanghai, Shandong, Guangdong, Chongqing, Hebei | Inquiry |
- Product code: ICTP0217
- Purity/Analytical Methods: >93.0%(GC)
104-53-0 / 3-phenylpropanal
3-Phenylpropanal | 3-Phenylpropionaldehyde | Benzenepropanal
Basic Information
CAS
104-53-0
Multi CAS
Yes
Molecular Formula
C9H10O
Molecular Weight
134.170000
Exact Mass
134.073165
SMILES
C1=CC=C(C=C1)CCC=O
InChI
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChIKey
YGCZTXZTJXYWCO-UHFFFAOYSA-N
Synonyms
3-Phenylpropanal
3-Phenylpropionaldehyde
Benzenepropanal
Hydrocinnamic aldehyde
3-Phenyl-1-propanal
Physical Properties
Melting Point
47 °C
Boiling Point
97.00 to 98.00 °C. @ 12.00 mm Hg
Density
1.008-1.018
Physical Description
Colorless or light yellow liquid;
Solid
Colourless to slightly yellow liquid, strong pungent floral odour of hyacinth
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
40.83
TPSA
17.07
LogP / Solubility
WLOGP
1.82
MLOGP
1.59
XLogP3
1.3
Consensus LogP
1.57
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.4
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)
-2.25
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
