Isovelleral
Basic information
- CAS
37841-91-1- Standard SMILES
CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1- InChIKey
PJAAESPGJOSQGZ-DZGBDDFRSA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Overview
Isovelleral is an aldehyde.
Names & identifiers
- Preferred name
- Isovelleral
- IUPAC
- (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
- English name
- ISOVELLERAL
- Molecular formula
- C15H20O2
- Molecular weight
- 232.32
Names & synonyms
Isovelleral37841-91-1(+)-IsovelleralIso-Velleral(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde475W04BXJ7DTXSID201032002NSC-299922Cycloprop(e)indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS-(1a-alpha,3a-beta,6a-beta,6b-alpha))-(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6, 6a-tetrahydro-1H-cyclopropa(e)indene-1a,2-dicarbaldehyde(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6, 6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa(e)indene-1a,2-dicarbaldehyde
Show more names
C09692(1as-(1a-alpha,3a-beta,6a-beta,6b-alpha))-rimethylcycloprop(e)indene-1a,2(1h)-dicarboxaldehyde,3a,4,5,6,6a,6b-hexahydro-5,5,6b-t(1aβ,3aα,6aα,6bβ)-3a,4,5,6,6a,6b-Hexahydro-5,5,6b-trimethylcycloprop[e]indene-1a,2(1H)-dicarbaldehydeCycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS,3aS,6aS,6bR)-
RefChem:150117DTXCID201517000(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa(e)indene-1a,2(1H)-dicarbaldehyde636-418-0CCRIS 1699NSC 299922MLS000517255CHEMBL518292
Database identifiers
- CAS
37841-91-1- PubChem CID
- 37839
- DTXSID
DTXSID201032002- ChEMBL
CHEMBL518292- ChEBI
CHEBI:6070- UNII
- 475W04BXJ7
- EC Number
- 636-418-0
- Nikkaji
- J221.364H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 434
Physicochemical properties
- Melting point
- 104.5 · 104.5-105 °C
- Boiling point
- 322.8 · 322.8±35.0 °C(Predicted)
- Density
- 1.211 · 1.211±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 2 O: · H2O: insoluble
- form
- solid
- color
- white
- Water Solubility
- 2 O: · H2O: insolubleorganic solvents: soluble
- InChI
- 1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
- InChIKey
- PJAAESPGJOSQGZ-DZGBDDFRSA-N
- SMILES
- [H]C(=O)C1=C[C@]2([H])CC(C)(C)C[C@]2([H])[C@]3(C)C[C@@]13C([H])=O
- FDA UNII
- 475 W04BXJ7 · 475W04BXJ7
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- GZ2245000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesIsovelleral is an irritant fungal terpenoid that inhibits the TRPV1 channel.
Additional notes
DefinitionChEBI: Isovelleral is an aldehyde.
Suppliers
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Related reactions
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Compound notes
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