Fraxinellone
Properties
- Molecular formula
- C14H16O3
- Molar mass
- 232.28 g/mol
- Exact mass
- 232.1099 Da
- Melting point
- 117 °C
- logP
- 3.38Crippen estimate
- Polar surface area
- 39.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
- Stereocentres
- R, Rin SMILES atom order
Hazards
Danger
- H301 Toxic if swallowed100% of notifiers
Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P316, P321, P330, P405, P501
Identifiers
CAS number
28808-62-0SMILES
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1InChIKey
XYYAFLHHHZVPRN-GXTWGEPZSA-NInChI
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-
- Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-
- 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-
- (3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone