5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) supplier

Name
(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-1-[(acetyloxy)methyl]-4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E)-2-methylbut-2-enoate
EINECS
CAS No. 39071-30-2
Density 1.3g/cm³
Solubility
Melting Point
Formula C27H36 O8
Boiling Point 628.2°Cat760mmHg
Molecular Weight 488.63
Flash Point 204.6°C
Transport Information
Appearance
Safety Questionable carcinogen with experimental tumorigenic data. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 9aH-Cyclopropa[3,4]benz[1,2-e]azulene,2-butenoic acid deriv.
PSA
LogP

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) Chemical Properties

Molecule structure of 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) (CAS NO.39071-30-2):

Molecular Weight: 488.56994 g/mol
Molecular Formula: C₂₇H₃₆O₈
Density: 1.3 g/cm³
Boiling Point: 628.2 °C at 760 mmHg
Flash Point: 204.6 °C
Index of Refraction: 1.591
Molar Refractivity: 126.32 cm³
Molar Volume: 373.7 cm³
Polarizability: 50.07×10^-24 cm³
Surface Tension: 57.6 dyne/cm
Enthalpy of Vaporization: 106.55 kJ/mol
Vapour Pressure: 2.03E-18 mmHg at 25 °C
XLogP3-AA: 1.3
H-Bond Donor: 3
H-Bond Acceptor: 8
Rotatable Bond Count: 7
Tautomer Count: 3
Exact Mass: 488.241018
MonoIsotopic Mass: 488.241018
Topological Polar Surface Area: 130
Heavy Atom Count: 35
Complexity: 1070
Defined Atom StereoCenter Count: 8
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC=C(C)C(=O)OC12CC(C3(C(C1C2(C)COC(=O)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C
Isomeric SMILES: C/C=C(\C)/C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1[C@@]2(C)COC(=O)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C
InChI: InChI=1S/C27H36O8/c1-7-14(2)23(31)35-26-10-16(4)27(33)19(21(26)24(26,6)13-34-17(5)29)9-18(12-28)11-25(32)20(27)8-15(3)22(25)30/h7-9,16,19-21,28,32-33H,10-13H2,1-6H3/b14-7+/t16-,19+,20-,21-,24-,25-,26+,27-/m1/s1
InChIKey 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) (CAS NO.39071-30-2): PGLQDKDOYFHAMW-GFCXBYCNSA-N
Classification Code: Skin / Eye Irritant; Tumor data

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) Toxicity Data With Reference

skn-mus 44 ng MLD

85CVA2 Oncology. 5 (1970),213.

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) Safety Profile

Questionable carcinogen with experimental tumorigenic data. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.

Product Name

(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-1-[(acetyloxy)methyl]-4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E)-2-methylbut-2-enoate

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) Chemical Properties

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) Toxicity Data With Reference

5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9a-alpha-trihydroxy-3-hydroxymethyl-1,6,8-alpha-trimethyl-1-acetoxymethyl-, 9a-(2-methylbut-2-enoate) Safety Profile

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