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CAS 73222-61-4 ETHYL FORMATE-13C molecular structure lightbox
CAS RN: 73222-61-4

ETHYL FORMATE-13C

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Batchno.20251228 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS73222-61-4
  • Purity/Analytical Methods: >99.0%
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73222-61-4 / ethyl formate

Standard CAS: 73222-61-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
73222-61-4
Multi CAS
Yes
Molecular Formula
C3H6O2
Molecular Weight
74.080000
Exact Mass
74.036779
InChI
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
InChIKey
WBJINCZRORDGAQ-UHFFFAOYSA-N

Physical Properties

Melting Point
-110 °F (USCG, 1999) -80.5 °C -80 °C -113 °F
Boiling Point
129.6 °F at 760 mmHg (USCG, 1999) 54.5 °C @ 760 MM HG 52.00 to 54.00 °C. @ 760.00 mm Hg 52-54 °C 130 °F
Density
0.922 at 68 °F (USCG, 1999) - Less dense than water; will float 0.9168 @ 20 °C CONVERSION FACTORS: 1 MG/L EQUIV TO 330 PPM; 1 PPM EQUIV TO 3.03 MG/CU M; DENSITY OF SATURATED AIR: 1.25 (AIR= 1) Relative density (water = 1): 0.92 0.917-0.922
Physical Description
Ethyl formate appears as a clear colorless liquid with a pleasant odor. Flash point -4 °F. Less dense than water. Vapors heavier than air. Colorless liquid with a fruity odor; [NIOSH] Liquid COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. Colourless liquid with a sharp, rum-like odour
Appearance
MOBILE LIQUID WATER-WHITE LIQ Colorless liquid.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
17.69
TPSA
26.3

LogP / Solubility

WLOGP
0.18
MLOGP
0.14
XLogP3
0.5
Consensus LogP
0.27
Log S (ESOL)
-0.28
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very 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)
-3.04

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

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