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CAS 120-50-3 Isobutyl Benzoate molecular structure lightbox
CAS RN: 120-50-3

Isobutyl Benzoate

  • Product code: SSC-020792
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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 120-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

120-50-3 / 2-methylpropyl benzoate

Isobutyl benzoate | 2-Methylpropyl benzoate | BENZOIC ACID, 2-METHYLPROPYL ESTER

Standard CAS: 120-50-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
120-50-3
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CC(C)COC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
KYZHGEFMXZOSJN-UHFFFAOYSA-N
Synonyms
Isobutyl benzoate 2-Methylpropyl benzoate BENZOIC ACID, 2-METHYLPROPYL ESTER Benzoic acid, isobutyl ester FEMA No. 2185

Physical Properties

Boiling Point
242.00 °C. @ 760.00 mm Hg
Density
0.994-0.999
Physical Description
colourless oily liquid with a green, floral, leafy 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
51.56
TPSA
26.3

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
3.6
Consensus LogP
2.77
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
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)
-2.03

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 1572 of 1572 companies. For more detailed information, please visit ECHA C&L website.

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