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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
21834-92-4 / (E)-5-methyl-2-phenylhex-2-enal
Basic Information
CAS
21834-92-4
Multi CAS
No
Molecular Formula
C13H16O
Molecular Weight
188.260000
Exact Mass
188.120115
SMILES
CC(C)C/C=C(/C=O)\C1=CC=CC=C1
InChI
InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-
InChIKey
YURDCJXYOLERLO-LCYFTJDESA-N
Physical Properties
Density
0.970-0.976
Physical Description
Colourless to slightly yellow liquid; Cocoa-like aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
59.94
TPSA
17.07
LogP / Solubility
WLOGP
3.32
MLOGP
2.92
XLogP3
3.4
Consensus LogP
3.21
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-1.51
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
