CAS RN: 103-37-7
Benzyl Butyrate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-004395
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: 500g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 500g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
103-37-7 / benzyl butanoate
Benzyl butyrate | Benzyl butanoate | Benzyl n-butyrate
Basic Information
CAS
103-37-7
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKey
VONGZNXBKCOUHB-UHFFFAOYSA-N
Synonyms
Benzyl butyrate
Benzyl butanoate
Benzyl n-butyrate
Phenylmethyl butanoate
Butanoic acid, phenylmethyl ester
Physical Properties
Melting Point
21.00 °C. @ 760.00 mm Hg
Boiling Point
238.00 to 240.00 °C. @ 760.00 mm Hg
Density
1.005-1.012
Physical Description
Liquid
colourless liquid with a heavy fruity-floral, plum-like 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
51.15
TPSA
26.3
LogP / Solubility
WLOGP
2.53
MLOGP
2.22
XLogP3
2.8
Consensus LogP
2.52
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-2.01
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 1632 of 1645 companies (only 0.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
