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 |
101-86-0 / (2E)-2-benzylideneoctanal
alpha-Hexylcinnamaldehyde | (2E)-2-benzylideneoctanal | 2-Benzylideneoctanal
Basic Information
CAS
101-86-0
Multi CAS
Yes
Molecular Formula
C15H20O
Molecular Weight
216.320000
Exact Mass
216.151415
SMILES
CCCCCC/C(=C\C1=CC=CC=C1)/C=O
InChI
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+
InChIKey
GUUHFMWKWLOQMM-NTCAYCPXSA-N
Synonyms
alpha-Hexylcinnamaldehyde
(2E)-2-benzylideneoctanal
2-Benzylideneoctanal
alpha-Hexylcinnamic aldehyde
alpha-Hexylcinnamyl aldehyde
Physical Properties
Melting Point
4 °C
Density
0.950-0.961
Physical Description
Liquid, Other Solid; Dry Powder, Liquid, Other Solid; Liquid
Liquid
Pale yellow liquid, jasmine like odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
69.24
TPSA
17.07
LogP / Solubility
WLOGP
4.24
MLOGP
3.73
XLogP3
4.8
Consensus LogP
4.26
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03
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 (99.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H400 (65.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H411 (62.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501
