9-Hydroxyvelleral
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Basic information
- CAS
96910-73-5- Standard SMILES
C[C@H]1C=C(C=O)C(C=O)=C[C@]2(O)CC(C)(C)C[C@H]12- InChIKey
ABDLNDXNWOFSAT-ZBINZKHDSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Overview
9-Hydroxyvelleral has been reported in Lactarius vellereus with data available.
Names & identifiers
- Preferred name
- 9-Hydroxyvelleral
- IUPAC
- (3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehyde
- English name
- 9-HYDROXYVELLERAL
- Molecular formula
- C15H20O3
- Molecular weight
- 248.32
Names & synonyms
9-HydroxyvelleralCCRIS 170796910-73-5DTXSID402426245,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-3a-hydroxy-2,2,8-trimethyl-, (3aS-(3a-alpha,8-alpha,8a-alpha))-RefChem:107974DTXCID70165115(3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,2,3,3a,8,8a-hexahydroazulene-5,6-dicarbaldehyde(3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehyde5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-3a-hydroxy-2,2,8-trimethyl-, (3aS,8S,8aR)-
Database identifiers
- CAS
96910-73-5- PubChem CID
- 57146
- DTXSID
DTXSID40242624- Nikkaji
- J443.124C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Boiling point
- 384.4 · 384.4±42.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 13.58 · 13.58±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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