CAS RN: 102-19-2
Isoamyl Phenylacetate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-003172
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: 25ml
- 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 |
|---|---|---|---|---|
| 25ml | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
102-19-2 / 3-methylbutyl 2-phenylacetate
Isoamyl phenylacetate | Isopentyl phenylacetate | Benzeneacetic acid, 3-methylbutyl ester
Basic Information
CAS
102-19-2
Multi CAS
Yes
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
SMILES
CC(C)CCOC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKey
QWBQBUWZZBUFHN-UHFFFAOYSA-N
Synonyms
Isoamyl phenylacetate
Isopentyl phenylacetate
Benzeneacetic acid, 3-methylbutyl ester
3-Methylbutyl phenylacetate
3-methylbutyl 2-phenylacetate
Physical Properties
Boiling Point
268.00 °C. @ 760.00 mm Hg
Density
0.975-0.981
Physical Description
Colourless liquid; sweet musky animal odour with fruity balsamic undertone reminiscent of fresh cocoa beans
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
60.56
TPSA
26.3
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
3.6
Consensus LogP
2.97
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1598 of 1646 companies (only 2.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
