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Home> Encyclopedia >Pharmaceutical Intermediates>Organic Intermediate
Xyloxemine structure
Xyloxemine structure

Xyloxemine

Iupac Name:2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]-N,N-dimethylethanamine
CAS No.: 1600-19-7
Molecular Weight:355.522
Modify Date.: 2022-11-29 09:02
1. Names and Identifiers
1.1 Name
Xyloxemine
1.2 Synonyms

2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethyl-amine 2-[2-[Bis(2,6-dimethylphenyl)methoxy]ethoxy]-N,N-dimethylethanamine Ethanamine, 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]-N,N-dimethyl- Xyloxemine

1.3 CAS No.
1600-19-7
1.4 CID
17800
1.5 Molecular Formula
C23H33NO2 (isomer)
1.6 Inchi
InChI=1S/C23H33NO2/c1-17-9-7-10-18(2)21(17)23(22-19(3)11-8-12-20(22)4)26-16-15-25-14-13-24(5)6/h7-12,23H,13-16H2,1-6H3
1.7 InChkey
KLOZENAJUCRQKD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCOCCN(C)C
1.9 Isomers Smiles
CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCCOCCN(C)C
2. Properties
2.1 Density
1.005
2.1 Boiling point
458.8°Cat760mmHg
2.1 Refractive index
1.533
2.1 Flash Point
175.8°C
2.1 PSA
21.70000
2.1 logP
4.60440
2.1 pKa
8.80±0.28(Predicted)
3. Safety and Handling
3.1 Specification

The Xyloxemine is an organic compound with the formula C23H33NO2. The IUPAC name of this chemical is 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]-N,N-dimethylethanamine. With the CAS registry number 1600-19-7, it is also named as Ethanamine, 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]-N,N-dimethyl-.

Physical properties about Xyloxemine are: (1)ACD/LogP: 4.78; (2)ACD/LogD (pH 5.5): 1.89; (3)ACD/LogD (pH 7.4): 3.37; (4)ACD/BCF (pH 5.5): 3.28; (5)ACD/BCF (pH 7.4): 99.4; (6)ACD/KOC (pH 5.5): 12.32; (7)ACD/KOC (pH 7.4): 373.3; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 21.7 Å2; (11)Index of Refraction: 1.533; (12)Molar Refractivity: 109.87 cm3; (13)Molar Volume: 353.7 cm3; (14)Polarizability: 43.55×10-24cm3; (15)Surface Tension: 36.8 dyne/cm; (16)Density: 1.005 g/cm3; (17)Flash Point: 175.8 °C; (18)Enthalpy of Vaporization: 71.92 kJ/mol; (19)Boiling Point: 458.8 °C at 760 mmHg; (20)Vapour Pressure: 1.33E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(CCOCCN(C)C)C(c1c(cccc1C)C)c2c(cccc2C)C
(2)InChI: InChI=1/C23H33NO2/c1-17-9-7-10-18(2)21(17)23(22-19(3)11-8-12-20(22)4)26-16-15-25-14-13-24(5)6/h7-12,23H,13-16H2,1-6H3
(3)InChIKey: KLOZENAJUCRQKD-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C23H33NO2/c1-17-9-7-10-18(2)21(17)23(22-19(3)11-8-12-20(22)4)26-16-15-25-14-13-24(5)6/h7-12,23H,13-16H2,1-6H3
(5)Std. InChIKey: KLOZENAJUCRQKD-UHFFFAOYSA-N

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 355.522g/mol
  • Molecular Formula: C23H33NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.6
  • Exact Mass: 355.251129295
  • Monoisotopic Mass: 355.251129295
  • Complexity: 340
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 21.7
  • Heavy Atom Count: 26
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADBThmAYyAIMABACAAiBCAAACAAAgAAAIiAAICIgLJiKAMRiDMAAkwAEaqAeAwOAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==
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