3-Methoxyoleanane
Basic information
- CAS
5945-45-9- Standard SMILES
CO[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC[C@@H]2C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C- InChIKey
DJAQOVIJPZOTCG-LWFXAFMDSA-N- Molecular formula
- C31H54O
- Average molar mass
- 442.8 g/mol
- Monoisotopic mass
- 442.41746634
Names & identifiers
- Preferred name
- 3-Methoxyoleanane
- IUPAC
- (3S,6aR,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
- English name
- miliacin
- Molecular formula
- C31H52O
- Molecular weight
- 440.76
Names & synonyms
3-MethoxyoleananeDTXSID80974856(5xi,18xi)-3beta-MethoxyoleananeAKOS040734680miliacinMiliacin-RMMiliacin (Standard)Olean-18-ene, 3-methoxy-, (3β)-
Database identifiers
- CAS
5945-45-9- PubChem CID
- 165380
- DTXSID
DTXSID80974856
Properties
Computed structural properties
- XLogP
- 10.6
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 752
Physicochemical properties
- Melting point
- 283 °C · 283 °C
- Boiling point
- 482.4 · 482.4±44.0 °C(Predicted)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
- Major Application
- food and beverages
- InChIKey
- DJAQOVIJPZOTCG-LWFXAFMDSA-N
- SMILES
- O([C@@H]1C(C2[C@@]([C@@H]3[C@]([C@]4([C@@H](C5[C@@](CC4)(CCC(C5)(C)C)C)CC3)C)(CC2)C)(CC1)C)(C)C)C
- FDA UNII
- 4 V0WZN086V · 4V0WZN086V
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Usesfood and beverages
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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