(2R,5R)-2-Methyl-5-(prop-1-en-2-yl)-2-vinyltetrahydrofuran
PubChem CID
21576893
Structure
Molecular Formula
Synonyms
- SCHEMBL21903081
- XIGFNCYVSHOLIF-ZJUUUORDSA-N
- (2R,5R)-2-Methyl-5-(prop-1-en-2-yl)-2-vinyltetrahydrofuran
Molecular Weight
152.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-05
- Modify:2024-12-07
Chemical Structure Depiction
(2R,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-yloxolane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3/t9-,10+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XIGFNCYVSHOLIF-ZJUUUORDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=C)[C@H]1CC[C@](O1)(C)C=C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C10H16O
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
152.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
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
152.120115130 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
152.120115130 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
9.2Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
183
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
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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 2010.01.29)
Standard non-polar
993, 1000, 1000, 1088
Semi-standard non-polar
993.8
Standard polar
1233, 1194, 1253, 1253, 1254, 1209, 1470, 1442
1D NMR Spectra
NIST Number
412343
Library
Main library
Total Peaks
73
m/z Top Peak
67
m/z 2nd Highest
68
m/z 3rd Highest
55
Thumbnail
Source of Spectrum
Adams' Essential Oil Components (GC-MS), Version 4
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
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
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XIGFNCYVSHOLIF-ZJUUUORDSA-N
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law(2R,5R)-2-Methyl-5-(prop-1-en-2-yl)-2-vinyltetrahydrofuranhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseLinalool oxide<dehydroxy-trans->https://spectrabase.com/spectrum/CweiqkXSYvnDehydroxy-trans-linalool oxidehttps://spectrabase.com/spectrum/3sGktkFZmeH
- NMRShiftDB
- PubChem
- PATENTSCOPE (WIPO)SID 446905883https://pubchem.ncbi.nlm.nih.gov/substance/446905883
CONTENTS