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Home> Encyclopedia > Hot Product Listed 2   > 2-Cyclohexene-1-ethanol,a-ethenyl-a,3-dimethyl-6-(1-methylethenyl)-,(aS,1R,6S)-
6535-70-2 structure

2-Cyclohexene-1-ethanol,a-ethenyl-a,3-dimethyl-6-(1-methylethenyl)-,(aS,1R,6S)-

Iupac Name:2-amino-5-hydroxynaphthalene-1,7-disulfonic acid
CAS No.:6535-70-2
Molecular Weight:319.302
Molecular Formula:C20H34O (isomer)
Names and Identifiers
Synonyms

2-Cyclohexene-1-ethanol,a-ethenyl-a,3-dimethyl-6-(1-methylethenyl)-,[1R-[1a(S*),6a]]- Isohumbertiol D

Inchi
InChI=1S/C10H9NO7S2/c11-8-2-1-6-7(10(8)20(16,17)18)3-5(4-9(6)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChkey
HIVUAOXLSJITPA-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C2=CC(=CC(=C21)O)S(=O)(=O)O)S(=O)(=O)O)N
Properties
Density
1.5628 (rough estimate)
Boiling Point
633.1°Cat760mmHg
Refractive Index
1.764
Flash Point
54.9°C
HS Code
2922299090
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:319.302g/mol
  • Molecular Formula:C20H34O
  • Compound Is Canonicalized:True
  • Exact Mass:318.982
  • Monoisotopic Mass:318.982
  • Complexity:561
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:172A^2
  • Heavy Atom Count:20
  • 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: AAADccByOABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHgQQCAAADAyB2AAwx8BAAoKA AiRCQHDCAEAgIgAIiBwGbIgIJiKCkZOAcABk0BEI2AeQ0LEOmAABxAAcAQAwAAOIADgCAAAAAAAA AA==
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