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CAS 120-45-6 1-Phenylethyl propionate molecular structure lightbox
CAS RN: 120-45-6

1-Phenylethyl propionate

  • Product code: SSC-020789
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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: ≥97%
  • 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 120-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

120-45-6 / 1-phenylethyl propanoate

1-Phenylethyl propionate | Styralyl propionate | Methylphenylcarbinyl propionate

Standard CAS: 120-45-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
120-45-6
Multi CAS
Yes
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CCC(=O)OC(C)C1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey
WCIQNYOXLZQQMU-UHFFFAOYSA-N
Synonyms
1-Phenylethyl propionate Styralyl propionate Methylphenylcarbinyl propionate alpha-Methylbenzyl propionate FEMA No. 2689

Physical Properties

Boiling Point
91.00 to 92.00 °C. @ 5.00 mm Hg
Density
1.002-1.009
Physical Description
colourless liquid with a fruity, floral, sweet, green odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.24
TPSA
26.3

LogP / Solubility

WLOGP
2.7
MLOGP
2.37
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.42
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)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1582 of 1582 companies. For more detailed information, please visit ECHA C&L website.

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