(S)-3-Ethyl-4-methylpentanol
PubChem CID
59911029
Structure
Molecular Formula
Synonyms
- (S)-3-Ethyl-4-methylpentanol
- 100431-87-6
- SCHEMBL26436662
- 3-Ethyl-4-methyl-1-pentanol #
- RWIFVESHBHTZEM-QMMMGPOBSA-N
Molecular Weight
130.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2012-08-20
- Modify:2024-12-07
Description
(S)-3-Ethyl-4-methylpentanol has been reported in Ligusticum striatum and Ligusticum chuanxiong with data available.
Chemical Structure Depiction
(3S)-3-ethyl-4-methylpentan-1-ol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
RWIFVESHBHTZEM-QMMMGPOBSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC[C@@H](CCO)C(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C8H18O
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
130.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
130.135765193 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
130.135765193 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
20.2Ų
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
59.6
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
1
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 2012.05.21)
Standard non-polar
1008
Semi-standard non-polar
1020.1, 1025
Standard polar
1507, 1509, 1506, 1510, 1531, 1509
NIST Number
144071
Library
Main library
Total Peaks
17
m/z Top Peak
69
m/z 2nd Highest
41
m/z 3rd Highest
84
Thumbnail
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Same Connectivity Count
Same Parent, Connectivity 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=RWIFVESHBHTZEM-QMMMGPOBSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(S)-3-Ethyl-4-methylpentanolhttps://www.wikidata.org/wiki/Q105246519LOTUS Treehttps://lotus.naturalproducts.net/
- 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-law(S)-3-Ethyl-4-methylpentanolhttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- Wikidata(3S)-3-ethyl-4-methylpentan-1-olhttps://www.wikidata.org/wiki/Q105246519
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389654166https://pubchem.ncbi.nlm.nih.gov/substance/389654166
CONTENTS