CAS RN: 142-19-8
Allyl Heptanoate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-052673
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 | Shanghai | Inquiry |
142-19-8 / prop-2-enyl heptanoate
Basic Information
CAS
142-19-8
Multi CAS
No
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
SMILES
CCCCCCC(=O)OCC=C
InChI
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChIKey
SJWKGDGUQTWDRV-UHFFFAOYSA-N
Physical Properties
Boiling Point
210.00 to 212.00 °C. @ 760.00 mm Hg
Density
0.880-0.885
Physical Description
Liquid, Other Solid; Liquid
Colourless to yellow liquid with sweet fruity pineapple odour and a slight banana hint
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
49.92
TPSA
26.3
LogP / Solubility
WLOGP
2.69
MLOGP
2.36
XLogP3
3.2
Consensus LogP
2.75
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-1.85
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)
Acute Toxic
Irritant
Health Hazard
Environmental Hazard
Signal
Danger
Warning
GHS Hazard Statements
H301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]
H302+H312 (17.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
H302 (85.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (79.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P405, and P501
P210, P280, P370+P378, P403, and P501
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501
