CAS RN: 23731-38-6
METHYL FORMATE-D
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS23731-38-6
- Purity/Analytical Methods: >99.0%
23731-38-6 / methyl formate
Basic Information
CAS
23731-38-6
Multi CAS
No
Molecular Formula
C2H4O2
Molecular Weight
60.050000
Exact Mass
60.021129
SMILES
COC=O
InChI
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
InChIKey
TZIHFWKZFHZASV-UHFFFAOYSA-N
Physical Properties
Melting Point
-147.6 °F (NTP, 1992)
-99.8 °C
-100 °C
-148 °F
Boiling Point
88.7 °F at 760 mmHg (NTP, 1992)
31.5 °C
32 °C
89 °F
Density
0.977 at 68 °F (USCG, 1999) - Less dense than water; will float
0.987 at 15 °C/15 °C
DENSITY OF SATURATED AIR: 1.83 (AIR= 1)
Relative density (water = 1): 0.97
0.98
Physical Description
Methyl formate appears as a clear colorless liquid with an agreeable odor. Flash point -27 °F. Less dense than water Vapors heavier than air.
Liquid
Colorless liquid with a pleasant odor. [Note: A gas above 89 degrees F.] [NIOSH]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Colorless liquid with a pleasant odor.
Appearance
Colorless liquid [Note: A gas above 89 degrees F].
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
4
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
13.07
TPSA
26.3
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.2
Consensus LogP
-0.14
Log S (ESOL)
-0.01
Class (ESOL)
Very soluble
Log S (Ali)
0.1
Class (Ali)
Highly soluble
Class (SILICOS-IT)
Highly 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)
-3.24
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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