4-Methyl-3-heptene
PubChem CID
5364638
Structure
Molecular Formula
Synonyms
- 4-Methyl-3-heptene
- (E)-4-Methylhept-3-ene
- 3-Heptene, 4-methyl-
- 4485-16-9
- NSC 158671
Molecular Weight
112.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-10
Description
4-Methyl-3-heptene is an acyclic olefin.
Chemical Structure Depiction
(E)-4-methylhept-3-ene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h6H,4-5,7H2,1-3H3/b8-6+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KKVVJQGDNYIIMN-SOFGYWHQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCC/C(=C/CC)/C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H16
Computed by PubChem 2.2 (PubChem release 2021.10.14)
4485-16-9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
112.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
112.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
112.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
70.1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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 2021.10.14)
Standard non-polar
775 , 781.7
Standard polar
868.1 , 870.3
Standard non-polar
791.3 , 791 , 791 , 791
Semi-standard non-polar
778 , 779
NIST Number
113471
Library
Main library
Total Peaks
39
m/z Top Peak
55
m/z 2nd Highest
69
m/z 3rd Highest
41
Thumbnail
NIST Number
114150
Library
Replicate library
Total Peaks
41
m/z Top Peak
55
m/z 2nd Highest
69
m/z 3rd Highest
41
Thumbnail
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
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KKVVJQGDNYIIMN-SOFGYWHQSA-N
- ChEBI4-Methyl-3-heptenehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88853
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing4-Methyl-3-heptenehttp://www.hmdb.ca/metabolites/HMDB0061911
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law3-Heptene, 4-methyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase3-HEPTENE, 4-METHYL-https://spectrabase.com/spectrum/4jVZ4x4bNpb(3E)-4-Methyl-3-heptenehttps://spectrabase.com/spectrum/7e1Jn5vXNpf
- Springer Nature
- SpringerMaterials(E)-4-methyl-3-heptenehttps://materials.springer.com/substanceprofile/docs/smsid_lcmnsyouetweyifh
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata(3E)-4-methyl-3-heptenehttps://www.wikidata.org/wiki/Q27160853
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403045035https://pubchem.ncbi.nlm.nih.gov/substance/403045035
CONTENTS