-
Name
benzyldimethyl[methyl-2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium chloride
- EINECS 301-888-5
- CAS No. 94086-97-2
- Density
- Solubility
- Melting Point
- Formula C16H24ClNO2
- Boiling Point
- Molecular Weight 297.82026
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms benzyldimethyl[methyl-2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium chloride
- PSA 26.30000
- LogP -0.22520
Benzenemethanaminium,N,N-dimethyl-N-[methyl-2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]-, chloride(9CI) Specification
The Benzenemethanaminium,N,N-dimethyl-N-[methyl-2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]-, chloride(9CI), with the CAS registry number 94086-97-2, is also known as Benzyldimethyl(methyl-2-((2-methyl-1-oxoallyl)oxy)ethyl)ammonium chloride. Its EINECS registry number is 301-888-5. This chemical's molecular formula is C16H24ClNO2 and molecular weight is 297.82026. Its IUPAC name is called benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)propan-2-yl]azanium chloride.
Physical properties of Benzenemethanaminium,N,N-dimethyl-N-[methyl-2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]-, chloride(9CI): (1)ACD/LogP: -2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.22; (4)ACD/LogD (pH 7.4): -2.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.48; (8)ACD/KOC (pH 7.4): 1.48; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(COC(=O)C(=C)C)[N+](C)(C)CC1=CC=CC=C1.[Cl-]
(2)InChI: InChI=1S/C16H24NO2.ClH/c1-13(2)16(18)19-12-14(3)17(4,5)11-15-9-7-6-8-10-15;/h6-10,14H,1,11-12H2,2-5H3;1H/q+1;/p-1
(3)InChIKey: QFAMIUUOKOEDJN-UHFFFAOYSA-M
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