7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one

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Systematic / IUPAC Name: 7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one

ID: Reference7612

Other Names: 2H-Benzocyclohepten-2-one, 3,4,4a,5,6,7-hexahydro-7,8-bis(hydroxymethyl)-1,4a-dimethyl-

Formula: C15H22O3

Spectral Data

7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 3/22/2018 7:33:20 AM
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Identificators

InChI InChI=1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3
InChI Key DPBOXKYWJVXMAW-UHFFFAOYSA-N
Canonical SMILES CC1=C2C=C(C(CCC2(CCC1=O)C)CO)CO
CAS
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Other Names 2H-Benzocyclohepten-2-one, 3,4,4a,5,6,7-hexahydro-7,8-bis(hydroxymethyl)-1,4a-dimethyl-

In Other Databases

ChemSpider 22369916
PubChem 45359408