2,4-Dimethyl-4-octanol
PubChem CID
568123
Structure
Molecular Formula
Synonyms
- 2,4-Dimethyl-4-octanol
- 33933-79-8
- 4-Octanol, 2,4-dimethyl-
- DTXSID80340855
- 2,4-dimethyl-octan-4-ol
Molecular Weight
158.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Chemical Structure Depiction
2,4-dimethyloctan-4-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H22O/c1-5-6-7-10(4,11)8-9(2)3/h9,11H,5-8H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
VRFMFHBPJUSGFK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCC(C)(CC(C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H22O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
33933-79-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
158.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
158.167065321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
158.167065321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
99
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 polar
1203
NIST Number
152738
Library
Main library
Total Peaks
74
m/z Top Peak
101
m/z 2nd Highest
55
m/z 3rd Highest
43
Thumbnail
NIST Number
5470
Library
Replicate library
Total Peaks
60
m/z Top Peak
101
m/z 2nd Highest
57
m/z 3rd Highest
83
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=VRFMFHBPJUSGFK-UHFFFAOYSA-N
- EPA DSSTox2,4-Dimethyl-4-octanolhttps://comptox.epa.gov/dashboard/DTXSID80340855CompTox 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-law4-Octanol, 2,4-dimethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase4-OCTANOL, 2,4-DIMETHYL-https://spectrabase.com/spectrum/DPs0Eslh5cV4-Octanol, 2,4-dimethyl-https://spectrabase.com/spectrum/9yQgVwcUnwt
- Springer Nature
- Wikidata2,4-Dimethyl-4-octanolhttps://www.wikidata.org/wiki/Q82110712
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388332784https://pubchem.ncbi.nlm.nih.gov/substance/388332784
CONTENTS