CAS RN: 104-62-1
2-Phenylethyl Formate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-005739
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: ≥95%
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
104-62-1 / 2-phenylethyl formate
Phenethyl formate | 2-Phenylethyl formate | Formic acid, 2-phenylethyl ester
Basic Information
CAS
104-62-1
Multi CAS
No
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
SMILES
C1=CC=C(C=C1)CCOC=O
InChI
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKey
IKDIJXDZEYHZSD-UHFFFAOYSA-N
Synonyms
Phenethyl formate
2-Phenylethyl formate
Formic acid, 2-phenylethyl ester
Phenethyl alcohol, formate
Benzylcarbinyl formate
Physical Properties
Boiling Point
226.00 °C. @ 760.00 mm Hg
Density
1.056-1.065
Physical Description
Colourless liquid; colourless to slightly yellow liquid; powerful, green-herbaceous, rosy odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
42.16
TPSA
26.3
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
2.1
Consensus LogP
1.58
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.64
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 1562 of 1601 companies (only 2.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
