[email protected]
CAS 103-58-2 3-Phenylpropyl Isobutyrate molecular structure lightbox
CAS RN: 103-58-2

3-Phenylpropyl Isobutyrate

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260305 5ml / 25ml / 100ml / 500ml / 2.5L Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-004410
GET A QUOTE
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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥95% 0 Out of Stock Hong Kong Inquiry

103-58-2 / 3-phenylpropyl 2-methylpropanoate

3-Phenylpropyl isobutyrate | 3-Phenylpropyl 2-methylpropanoate | Hydrocinnamyl isobutyrate

Standard CAS: 103-58-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
103-58-2
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
SMILES
CC(C)C(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKey
VBTAKMZSMFMLGT-UHFFFAOYSA-N
Synonyms
3-Phenylpropyl isobutyrate 3-Phenylpropyl 2-methylpropanoate Hydrocinnamyl isobutyrate 3-phenyl propyl isobutyrate Hydrocinnamyl 2-methylpropanoate

Physical Properties

Boiling Point
282.00 °C. @ 760.00 mm Hg
Density
0.975-0.981
Physical Description
Colourless liquid, fruity-balsamic sweet odour
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 235 of 235 companies. For more detailed information, please visit ECHA C&L website.

Customers Also Viewed

Get In Touch

Contact Us