1,2-Dimethylpiperidine
PubChem CID
12637
Structure
Molecular Formula
Synonyms
- 1,2-DIMETHYLPIPERIDINE
- 671-36-3
- Piperidine, 1,2-dimethyl-
- Piperidine,1,2-dimethyl-
- EINECS 211-583-8
Molecular Weight
113.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-27
Chemical Structure Depiction
1,2-dimethylpiperidine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C7H15N/c1-7-5-3-4-6-8(7)2/h7H,3-6H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MWUISCCBFHLWLY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1CCCCN1C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C7H15N
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
113.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.5
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
113.120449483 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
113.120449483 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
3.2Ų
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
70.8
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
1
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 2021.10.14)
Standard non-polar
841, 834
Standard polar
1000
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
MX-1303
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
98 99.99
42 77.70
113 35.60
41 33.50
39 20.60
License
CC BY-NC-SA
NIST Number
78026
Library
Main library
Total Peaks
52
m/z Top Peak
98
m/z 2nd Highest
42
m/z 3rd Highest
113
Thumbnail
Accession ID
Authors
SASAKI S, TOYOHASHI UNIV. OF TECH.
Instrument
MX-1303
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 50 eV
Top 5 Peaks
98 999
42 777
113 356
41 335
39 206
License
CC BY-NC-SA
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 Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MWUISCCBFHLWLY-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1,2-Dimethylpiperidinehttps://commonchemistry.cas.org/detail?cas_rn=671-36-3
- ChemIDplus1,2-Dimethylpiperidinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000671363ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox1,2-Dimethylpiperidinehttps://comptox.epa.gov/dashboard/DTXSID20902512CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice1,2-dimethylpiperidinehttps://echa.europa.eu/substance-information/-/substanceinfo/100.010.532
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe1,2-DIMETHYLPIPERIDINEhttps://massbank.eu/MassBank/Result.jsp?inchikey=MWUISCCBFHLWLY-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPiperidine, 1,2-dimethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBasePiperidine, 1,2-dimethyl-https://spectrabase.com/spectrum/Gj2UtDoB20hPiperidine, 1,2-dimethyl-https://spectrabase.com/spectrum/jvjp7QoP571,2-DIMETHYLPIPERIDINEhttps://spectrabase.com/spectrum/FLNYcDsfKLwPIPERIDINE, 1,2-DIMETHYL-https://spectrabase.com/spectrum/FhpsDqsBqC11,2-Dimethyl-piperidinehttps://spectrabase.com/spectrum/KBaiQQcEDHg
- Springer Nature
- 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/
- Wikidata1,2-Dimethylpiperidinehttps://www.wikidata.org/wiki/Q126615446
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403430080https://pubchem.ncbi.nlm.nih.gov/substance/403430080
CONTENTS