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Home> Hot Product Listed 3   > (3aR)-1,2,3,3a,4,5,8,8a-Octahydro-3aβ,4,7,8aβ-tetramethyl-4β,8β-methanoazulene
631-69-6 structure

(3aR)-1,2,3,3a,4,5,8,8a-Octahydro-3aβ,4,7,8aβ-tetramethyl-4β,8β-methanoazulene

Iupac Name:(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CAS No.:631-69-6
Molecular Weight:456.711
Molecular Formula:C7H10O4 (isomer)
Names and Identifiers
Synonyms

(+)-alpha-barbatene (3ar,4r,8r,8as)-3a,4,7,8a-tetramethyl-1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene 1,2,3,3a,4,5,8,8a-Octahydro-3aβ,4,7,8aβ-tetramethyl-4β,8β-methanoazulene alpha-pompene CHEBI:61690 α-Barbatene α-Pompene

Inchi
InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22?,23-,24+,26-,27-,28-,29-,30-/m1/s1
InChkey
NBGQZFQREPIKMG-AKOQEMLPSA-N
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
Isomers Smiles
CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4
Properties
Density
1.28
Melting Point
130-135°C
Refractive Index
1.555
Alpha
D +107° (c = 0.75 in CHCl3)
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

Computational chemical data
  • Molecular Weight:456.711g/mol
  • Molecular Formula:C7H10O4
  • Compound Is Canonicalized:True
  • Exact Mass:456.36
  • Monoisotopic Mass:456.36
  • Complexity:878
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCI AiDSCAAAAAAgAAAACAEAAAgAEBYAAQAAQAAFoAAIAAOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAA AA==
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