1,1,1,5-Tetrachloropentane
PubChem CID
17175
Structure
Molecular Formula
Synonyms
- 1,1,1,5-Tetrachloropentane
- 2467-10-9
- PENTANE, 1,1,1,5-TETRACHLORO-
- Pentane,1,1,1,5-tetrachloro-
- NSC6702
Molecular Weight
209.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Chemical Structure Depiction
1,1,1,5-tetrachloropentane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C5H8Cl4/c6-4-2-1-3-5(7,8)9/h1-4H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
VZEWJVRACUZHQR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C(CCCl)CC(Cl)(Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C5H8Cl4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
209.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.7
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
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
209.935061 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
207.938011 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
65.8
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
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 2011.04.04)
Standard non-polar
1220 , 1211 , 1211
NIST Number
22597
Library
Main library
Total Peaks
159
m/z Top Peak
101
m/z 2nd Highest
55
m/z 3rd Highest
137
Thumbnail
NIST Number
9607
Library
Replicate library
Total Peaks
77
m/z Top Peak
101
m/z 2nd Highest
39
m/z 3rd Highest
55
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.
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=VZEWJVRACUZHQR-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/4.0/1,1,1,5-Tetrachloropentanehttps://commonchemistry.cas.org/detail?cas_rn=2467-10-9
- ChemIDplusPentane, 1,1,1,5-tetrachloro-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0002467109ChemIDplus 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 DSSToxPentane, 1,1,1,5-tetrachloro-https://comptox.epa.gov/dashboard/DTXSID0073295CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPentane, 1,1,1,5-tetrachloro-http://www.nist.gov/srd/nist1a.cfm
- SpectraBasePentane, 1,1,1,5-tetrachloro-https://spectrabase.com/spectrum/4UYGy3AqVXIPentane, 1,1,1,5-tetrachloro-https://spectrabase.com/spectrum/6ICYxQOpT8J1,1,1,5-TETRACHLOROPENTANEhttps://spectrabase.com/spectrum/BMrXzwGwaJU1,1,1,5-Tetrachloro-pentanehttps://spectrabase.com/spectrum/JCrG2MCxrvT
- Springer Nature
- SpringerMaterials1,1,1,5-tetrachloro-pentanehttps://materials.springer.com/substanceprofile/docs/smsid_fyqymsdzlszgrsnu
- Wikidata1,1,1,5-tetrachloropentanehttps://www.wikidata.org/wiki/Q81896504
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388383010https://pubchem.ncbi.nlm.nih.gov/substance/388383010
CONTENTS