Basic information
- CAS
37841-91-1- Standard SMILES
CC1(C)CC2C=C(C=O)C3(C=O)CC3(C)C2C1- InChIKey
PJAAESPGJOSQGZ-UHFFFAOYSA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Overview
Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aalpha,3abeta,6abeta,6balpha)-(+)- has been reported in Lactarius with data available.
Names & identifiers
- Preferred name
- Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aalpha,3abeta,6abeta,6balpha)-(+)-
- IUPAC
- 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
NSC299922CHEMBL1995288PJAAESPGJOSQGZ-UHFFFAOYSA-NNCI60_0025155,5,6b-Trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa[e]indene-1a,2(1H)-dicarbaldehyde-, (1aS-(1a-.alpha.,3a-.beta.,6a-.beta.,6b-.alpha.))-Cycloprop(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.))-Cycloprop[e]indene-1a, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1a.alpha.,3a.beta.,6a.beta.,6b.alpha.)-(+)-Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1a.alpha.,3a.beta.,6a.beta.,6b.alpha.)-(+)-C09692ISOVELLERAL(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
Show more names
(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)-
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.
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.
Suppliers4 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: Isovelleral is an aldehyde.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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