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CAS 24704-57-2 METHYL-D3 ACETATE molecular structure lightbox
CAS RN: 24704-57-2

METHYL-D3 ACETATE

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Batchno.20250128 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS24704-57-2
  • Purity/Analytical Methods: >99.0%
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24704-57-2 / methyl acetate

Standard CAS: 24704-57-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
24704-57-2
Multi CAS
No
Molecular Formula
C3H6O2
Molecular Weight
74.080000
Exact Mass
74.036779
SMILES
CC(=O)OC
InChI
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3/i2D3
InChIKey
KXKVLQRXCPHEJC-BMSJAHLVSA-N

Physical Properties

Melting Point
-144 °F (NTP, 1992) -98.2 °C -98.7 °C -98 °C -145 °F
Boiling Point
134.4 °F at 760 mmHg (NTP, 1992) 56.7 °C 57 °C 135 °F
Density
0.927 at 68 °F (USCG, 1999) - Less dense than water; will float 0.9342 g/cu cm at 20 °C Relative density (water = 1): 0.93 0.927-0.932 0.93
Physical Description
Methyl acetate appears as a clear colorless liquid with a fragrant odor. Moderately toxic. Flash point 14 °F. Vapors heavier than air. Water or Solvent Wet Solid; Liquid; NKRA Colorless liquid with a fragrant, fruity odor; [NIOSH] Liquid COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Appearance
Colorless, volatile liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
17.69
TPSA
26.3

LogP / Solubility

WLOGP
0.18
MLOGP
0.14
XLogP3
0.2
Consensus LogP
0.17
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.29
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
Leadlikeness
No
Synthetic Accessibility
1

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