CAS RN: 103-48-0
2-Phenylethyl Isobutyrate
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock3 grade groups
- Product code: SSC-004403
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
103-48-0 / 2-phenylethyl 2-methylpropanoate
Phenethyl isobutyrate | 2-Phenylethyl isobutyrate | 2-Phenylethyl 2-methylpropanoate
Basic Information
CAS
103-48-0
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC(C)C(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
JDQVBGQWADMTAM-UHFFFAOYSA-N
Synonyms
Phenethyl isobutyrate
2-Phenylethyl isobutyrate
2-Phenylethyl 2-methylpropanoate
Phenylethyl isobutyrate
Benzylcarbinol isobutyrate
Physical Properties
Boiling Point
230.00 °C. @ 760.00 mm Hg
Density
0.987-0.990
Physical Description
Liquid
Colourless to slighty yellow liquid; fruity-rosy odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
55.94
TPSA
26.3
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
3.3
Consensus LogP
2.62
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.41
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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 1663 of 1664 companies (only < 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
