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37558-17-1

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Basic Information
CAS No.: 37558-17-1
Name: PHORBOL-12,13-DIHEXANOATE
Molecular Structure:
Molecular Structure of 37558-17-1 (PHORBOL-12,13-DIHEXANOATE)
Formula: C32H48 O8
Molecular Weight: 557.77
Synonyms: Hexanoicacid,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diylester (9CI); Hexanoic acid,1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diylester, [1aR-(1aa,1bb,4ab,7aa,7ba,8a,9b,9aa)]-;9aH-Cyclopropa[3,4]benz[1,2-e]azulene, hexanoic acid deriv.; Phorbol12,13-dihexanoate
Density: 1.21g/cm3
Boiling Point: 661.1°Cat760mmHg
Flash Point: 203.6°C
Safety: Questionable carcinogen with experimental tumorigenic data. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also PHORBOL; PHORBOL ACETATE, LAURATE; PHORBOL-12,13-DIACETATE; PHORBOL-12,13-DIBENZOATE; PHORBOL-12,13-DIBUTYRATE; PHORBOL-12,13-DIDECANOATE; PHORBOL-12,13-DIHEXA(Δ-2,4)-DIENOATE; PHORBOL 12,13-DIMYRISTATE; PHORBOL LAURATE, (+)-S-2-METHYL-BUTYRATE; PHORBOL MONOACETATE MONOLAURATE; PHORBOL MONODECANOATE (S)-(+)-MONO(2-METHYLBUTYRATE); (E)-PHORBOL MONODECANOATE MONO(2-METHYLCROTONATE); PHORBOL MYRISTATE ACETATE; PHORBOL-9-MYRISTATE-9a-ACETATE-3-ALDEHYDE; PHORBOLOL MYRISTATE ACETATE; PHORBOL-12-o-TIGLYL-13-BUTYRATE; PHORBOL-12-o-TIGLYL-13-DODECANOATE.
PSA: 130.36000
LogP: 4.19250
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Chemistry

Product Name: Phorbol-12,13-dihexanoate
Synonyms of Phorbol-12,13-dihexanoate (CAS NO.37558-17-1): 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,9-beta,9a-alpha-tetrahydroxy-3-hydroxymethyl-1,1,6,8-alpha-tetramethyl-, 9,9a-dihexanoate
CAS NO: 37558-17-1 
Molecular Formula of Phorbol-12,13-dihexanoate (CAS NO.37558-17-1): C32H48O8 
Molecular Weight: 560.7187 
H bond acceptors: 8
H bond donors: 3
Freely Rotating Bonds: 16
Polar Surface Area: 97.36 Å2
Index of Refraction: 1.562
Molar Refractivity: 149.77 cm3
Molar Volume: 461.4 cm3
Surface Tension: 52.7 dyne/cm
Density: 1.21 g/cm3
Flash Point: 203.6 °C
Enthalpy of Vaporization: 111.35 kJ/mol
Boiling Point: 661.1 °C at 760 mmHg
Vapour Pressure: 2.73E-20 mmHg at 25°C
Molecular Structure:

Toxicity Data With Reference

1.    

skn-mus 18 µg MLD

     PLMEAA    Planta Medica. 22 (1972),241.

Safety Profile

Questionable carcinogen with experimental tumorigenic data. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also PHORBOL; PHORBOL ACETATE, LAURATE; PHORBOL-12,13-DIACETATE; PHORBOL-12,13-DIBENZOATE; PHORBOL-12,13-DIBUTYRATE; PHORBOL-12,13-DIDECANOATE; PHORBOL-12,13-DIHEXA(Δ-2,4)-DIENOATE; PHORBOL 12,13-DIMYRISTATE; PHORBOL LAURATE, (+)-S-2-METHYL-BUTYRATE; PHORBOL MONOACETATE MONOLAURATE; PHORBOL MONODECANOATE (S)-(+)-MONO(2-METHYLBUTYRATE); (E)-PHORBOL MONODECANOATE MONO(2-METHYLCROTONATE); PHORBOL MYRISTATE ACETATE; PHORBOL-9-MYRISTATE-9a-ACETATE-3-ALDEHYDE; PHORBOLOL MYRISTATE ACETATE; PHORBOL-12-o-TIGLYL-13-BUTYRATE; PHORBOL-12-o-TIGLYL-13-DODECANOATE.