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CAS 103-38-8 Benzyl Isovalerate molecular structure lightbox
CAS RN: 103-38-8

Benzyl Isovalerate

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250513 100g In stock Shanghai Inquiry
Batchno.20250720 25g In stock Shanghai, Shandong Inquiry
Batchno.20260505 500g Out of stock 5-7 business days Inquiry
  • Product code: ICTB6099
  • Purity/Analytical Methods: >98.0%(GC)
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103-38-8 / benzyl 3-methylbutanoate

Benzyl isovalerate | Benzyl 3-methylbutanoate | Butanoic acid, 3-methyl-, phenylmethyl ester

Standard CAS: 103-38-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
103-38-8
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC(C)CC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
HVJKZICIMIWFCP-UHFFFAOYSA-N
Synonyms
Benzyl isovalerate Benzyl 3-methylbutanoate Butanoic acid, 3-methyl-, phenylmethyl ester Benzyl isopentanoate Benzyl 3-methylbutyrate

Physical Properties

Boiling Point
116.00 °C. @ 9.00 mm Hg
Density
0.981-0.989
Physical Description
colourless liquid with a powerful, fruity, apple odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
55.69
TPSA
26.3

LogP / Solubility

WLOGP
2.78
MLOGP
2.44
XLogP3
3.3
Consensus LogP
2.84
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.92

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 1603 of 1611 companies (only 0.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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