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Home> Encyclopedia > Hot Product Listed 5   > 5-Azulenemethanol,decahydro-8-hydroxy-a,a,3,8-tetramethyl-,(3R,3aR,5R,8S,8aR)-rel-
141-02-6 structure

5-Azulenemethanol,decahydro-8-hydroxy-a,a,3,8-tetramethyl-,(3R,3aR,5R,8S,8aR)-rel-

Iupac Name:bis(2-ethylhexyl) (E)-but-2-enedioate
CAS No.:141-02-6
EINECS(EC#): 282-335-4
Molecular Weight:340.504
Molecular Formula:C28H44O (isomer)
Names and Identifiers
Synonyms

5-Azulenemethanol,decahydro-8-hydroxy-a,a,3,8-tetramethyl-, (3a,3ab,5b,8b,8aa)- Eurabidiol

Inchi
InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+
InChkey
ROPXFXOUUANXRR-BUHFOSPRSA-N
Canonical Smiles
CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC
Isomers Smiles
CCCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CCCC
Properties
Melting Point
−58 °C(lit.)
Vapour
0mmHg at 25°C
Refractive Index
n20/D 1.458(lit.)
Flash Point
440.4°C
HS Code
2917190090
Safety and Handling
Risk Statements
38
Safety Statements
Poison by intraperitoneal route. An eye and severe skin irritant. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO2, dry chemical. See also ESTERS and FUMARIC ACID.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:340.504g/mol
  • Molecular Formula:C28H44O
  • Compound Is Canonicalized:True
  • Exact Mass:340.261
  • Monoisotopic Mass:340.261
  • Complexity:329
  • Rotatable Bond Count:16
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACI ACDSCAAAAAAAAAAICAAAAEAABAIAIAACEAAEAAAAIYGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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