6,7-Dehydro-7,8-dihydro-3-oxo-alpha-ionol (isomer 1)
PubChem CID
5352454
Structure
Molecular Formula
Synonyms
- 6,7-Dehydro-7,8-dihydro-3-oxo-.alpha.-ionol (isomer 1)
- 3-oxo-.alpha.-retroionol II
- JHWWVZZGBLPJPW-WUXMJOGZSA-
- JHWWVZZGBLPJPW-UHFFFAOYSA-N
- JHWWVZZGBLPJPW-WUXMJOGZSA-N
Molecular Weight
208.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Description
6,7-Dehydro-7,8-dihydro-3-oxo-alpha-ionol (isomer 1) has been reported in Vitis vinifera with data available.
Chemical Structure Depiction
(4Z)-4-(3-hydroxybutylidene)-3,5,5-trimethylcyclohex-2-en-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b12-6+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
JHWWVZZGBLPJPW-WUXMJOGZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC\1=CC(=O)CC(/C1=C/CC(C)O)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H20O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 6,7-Dehydro-7,8-dihydro-3-oxo-.alpha.-ionol (isomer 1)
- 3-oxo-.alpha.-retroionol II
- JHWWVZZGBLPJPW-WUXMJOGZSA-
- JHWWVZZGBLPJPW-UHFFFAOYSA-N
- JHWWVZZGBLPJPW-WUXMJOGZSA-N
- 2-Cyclohexen-1-one, 3,5,5-trimethyl, 4-(3-hydroxy-1-butylidene)
- InChI=1/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b12-6+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
208.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
208.146329876 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
208.146329876 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
321
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Semi-standard non-polar
1721 , 1684 , 1700 , 1782 , 1757 , 1698 , 1738
Standard polar
2685 , 2660 , 2715 , 2720 , 2846 , 2854 , 2797 , 2829 , 2846 , 2850 , 2752 , 2890
Standard polar
2894
1D NMR Spectra
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/6,7-Dehydro-7,8-dihydro-3-oxo-alpha-ionol (isomer 1)https://www.wikidata.org/wiki/Q105128562LOTUS Treehttps://lotus.naturalproducts.net/
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law6,7-Dehydro-7,8-dihydro-3-oxo-.alpha.-ionol (isomer 1)http://www.nist.gov/srd/nist1a.cfm
- NMRShiftDB
- SpectraBaseJHWWVZZGBLPJPW-WUXMJOGZSA-Nhttps://spectrabase.com/spectrum/GOHQwV4FBDQ4-(3-HYDROXYLBUTYLIDENE)-3,5,5-TRIMETHYL-2-CYCLOHEXENE-1-ONEhttps://spectrabase.com/spectrum/A6v0Beo4tHQ(4E)-3,5,5-trimethyl-4-(3-oxidanylbutylidene)cyclohex-2-en-1-onehttps://spectrabase.com/spectrum/LV9429oLddb(4E)-3,5,5-trimethyl-4-(3-oxidanylbutylidene)cyclohex-2-en-1-onehttps://spectrabase.com/spectrum/1JSzA9AWDpn
- Wikidata6,7-Dehydro-7,8-dihydro-3-oxo-alpha-ionol (isomer 1)https://www.wikidata.org/wiki/Q105128562
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS