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Basic Information
CAS No.: 545-48-2
Name: Erythrodiol
Molecular Structure:
Molecular Structure of 545-48-2 (Erythrodiol)
Formula: C30H50 O2
Molecular Weight: 442.726
Synonyms: Erythrodiol(6CI); Olean-12-ene-3b,28-diol (7CI,8CI); (+)-Erythrodiol; 3b,28-Dihydroxyolean-12-ene; 3b-Erythrodiol
EINECS: 208-890-4
Density: 1.05 g/cm3
Melting Point: 230-231 °C(lit.)
Boiling Point: 520.5 °C at 760 mmHg
Flash Point: 209.9 °C
Risk Codes: 22
Safety: 2-45
PSA: 40.46000
LogP: 7.14130
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Chemistry


IUPAC Name: (3S,6aR,6bS,8aS,14bR)-8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
Isomeric SMILES: C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)CO)C)C)(C)C)O
InChI: InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21?,22?,23?,24-,27-,28+,29+,30+/m0/s1
InChIKey: PSZDOEIIIJFCFE-QXSRUYARSA-N
Molecular Weight: 442.7168 [g/mol]
Molecular Formula: C30H50O2
XLogP3-AA: 7.6
H-Bond Donor: 2
H-Bond Acceptor: 2
EINECS: 208-890-4
Melting Point: 230-231 °C(lit.)
Index of Refraction: 1.551
Molar Refractivity: 133.45 cm3
Molar Volume: 418.1 cm3
Surface Tension: 43.2 dyne/cm
Density: 1.05 g/cm3
Flash Point: 209.9 °C
Enthalpy of Vaporization: 91.31 kJ/mol
Boiling Point: 520.5 °C at 760 mmHg
Vapour Pressure: 5.22E-13 mmHg at 25 °C
Product Categories of Erythrodiol (CAS NO.545-48-2): Pentacyclic Triterpenes; Miscellaneous Natural Products; Tri-Terpenoids

Safety Profile

Risk Statements: 22 
R22:Harmful if swallowed.
Safety Statements: 2-45 
S2:Keep out of the reach of children. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany of Erythrodiol (CAS NO.545-48-2): 3

Specification

  Erythrodiol (CAS NO.545-48-2), its Synonyms are (3beta)-Olean-12-ene-3,28-diol ; (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenol ; Olean-12-ene-3,28-diol, (3.beta.)- .