CAS RN: 116-11-0
2-Methoxypropene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTI0303
- Purity/Analytical Methods: >95.0%(GC)
116-11-0 / 2-methoxyprop-1-ene
2-Methoxypropene | 2-METHOXYPROP-1-ENE | 1-Propene, 2-methoxy-
Basic Information
CAS
116-11-0
Multi CAS
No
Molecular Formula
C4H8O
Molecular Weight
72.110000
Exact Mass
72.057515
SMILES
CC(=C)OC
InChI
InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3
InChIKey
YOWQWFMSQCOSBA-UHFFFAOYSA-N
Synonyms
2-Methoxypropene
2-METHOXYPROP-1-ENE
1-Propene, 2-methoxy-
Isopropenyl methyl ether
Methyl isopropenyl ether
Physical Properties
Physical Description
Liquid; bp = 34-36 deg C
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
21.82
TPSA
9.23
LogP / Solubility
WLOGP
1.17
MLOGP
1.01
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
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)
-2.33
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
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Danger
GHS Hazard Statements
H224 (100%): Extremely flammable liquid and vapor [Danger Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H412 (22.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501
