Sedanolide

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Systematic / IUPAC Name: 3-Butyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one

ID: Reference6215

Other Names: 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-;
3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone;
3-Butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

Formula: C12H18O2

Class: Endogenous Metabolites

Spectral Data

Sedanolide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 2059
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers IT; FT
Last Modification 1/16/2017 9:24:17 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
InChI Key UPJFTVFLSIQQAV-UHFFFAOYSA-N
Canonical SMILES CCCCC1C2CCCC=C2C(=O)O1
CAS 6415594
Splash
Other Names 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-;
3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone;
3-Butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

In Other Databases

ChemSpider 4197506
ChEMBL CHEMBL2165230
Wikipedia Sedanolide
PubChem 5018391
HMDb HMDB34450