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CAS 103-52-6 Phenethyl butyrate molecular structure lightbox
CAS RN: 103-52-6

Phenethyl butyrate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251216 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: SSC-004406
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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: 100g
  • 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 103-52-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shanghai Inquiry

103-52-6 / 2-phenylethyl butanoate

Phenethyl butyrate | 2-Phenylethyl butanoate | Phenylethyl butyrate

Standard CAS: 103-52-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
103-52-6
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CCCC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKey
WFNDDSQUKATKNX-UHFFFAOYSA-N
Synonyms
Phenethyl butyrate 2-Phenylethyl butanoate Phenylethyl butyrate Butanoic acid, 2-phenylethyl ester 2-Phenethyl butanoate

Physical Properties

Boiling Point
238.00 °C. @ 760.00 mm Hg
Density
0.991-0.994
Physical Description
Colourless liquid; warm, floral and fruity odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
56.01
TPSA
26.3

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
3.1
Consensus LogP
2.64
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.64
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)
-2.07

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 1538 of 1538 companies. For more detailed information, please visit ECHA C&L website.

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