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CAS 939-48-0 Isopropyl Benzoate molecular structure lightbox
CAS RN: 939-48-0

Isopropyl Benzoate

  • Product code: SSC-208395
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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: ≥99%
  • 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 939-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥99% 0 Out of Stock Hong Kong Inquiry

939-48-0 / propan-2-yl benzoate

Standard CAS: 939-48-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
939-48-0
Multi CAS
Yes
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
InChI
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
FEXQDZTYJVXMOS-UHFFFAOYSA-N

Physical Properties

Boiling Point
215.00 to 218.00 °C. @ 760.00 mm Hg
Density
1.005-1.011
Physical Description
colourless oily liquid with a heavy, sweet, fruity-floral odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.99
TPSA
26.3

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
3.2
Consensus LogP
2.48
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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