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CAS 122-72-5 3-Phenylpropyl Acetate molecular structure lightbox
CAS RN: 122-72-5

3-Phenylpropyl Acetate

Product Availability

Choose a grade to view its available package options.

7 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250301 100g In stock Inquiry
Batchno.20260106 25g In stock Inquiry
Batchno.20260222 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251209 100g In stock Shanghai Inquiry
Batchno.20250313 1g Out of stock 5-7 business days Inquiry
Batchno.20260512 25g In stock Shandong Inquiry
Batchno.20251125 5g In stock Shanghai, Shandong, Chongqing Inquiry
  • Product code: SSC-024896
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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: 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 122-72-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry

122-72-5 / 3-phenylpropyl acetate

Standard CAS: 122-72-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
122-72-5
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N

Physical Properties

Boiling Point
244.00 to 245.00 °C. @ 760.00 mm Hg
Density
1.011-1.020
Physical Description
Colourless liquid, floral spicy odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
51.4
TPSA
26.3

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.5
Consensus LogP
2.2
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.26

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

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 318 of 322 companies (only 1.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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