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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:04 UTC

Update Date

2023-02-21 17:22:40 UTC

HMDB ID

HMDB0032827

Secondary Accession Numbers

HMDB32827

Metabolite Identification

Common Name

Peroxyoctanoic acid

Description

Peroxyoctanoic acid, also known as peroxyoctanoate, belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group). Based on a literature review very few articles have been published on Peroxyoctanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

COMPND    HMDB0032827
HETATM    1  C1  UNL     1      -3.739   1.037  -0.286  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.582   0.725   0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.650  -0.234  -0.047  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.476  -0.575   0.846  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.475  -1.520   0.209  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.099  -1.057  -1.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.903   0.187  -0.971  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.062   0.133  -0.050  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.357  -0.875   0.604  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.829   1.287   0.056  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.898   1.358   0.854  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.237   1.991   0.007  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.446   1.016  -1.338  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.498   0.243  -0.134  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.042   1.669   0.856  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.930   0.275   1.600  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.305   0.239  -1.004  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.235  -1.129  -0.330  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.037   0.380   1.174  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.900  -1.053   1.757  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.102  -2.472   0.015  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.267  -1.826   0.920  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.716  -1.840  -1.536  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.273  -0.853  -1.794  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.280   1.091  -0.813  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.353   0.342  -1.998  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.666   1.462   1.811  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Peroxyoctanoate	Generator
Kayaester O	HMDB
Kayaester O 50	HMDB
Octaneperoxoic acid, 1,1-dimethylethyl ester	HMDB
Octaneperoxoic acid, 9ci	HMDB
Peroctanoic acid	HMDB
Peroxyoctanoic acid, tert-butyl ester	HMDB
Tert-butyl octaneperoxoate	HMDB
Tert-butyl percaprylate	HMDB
Tert-butyl peroctanoate	HMDB
Tert-butyl peroctoate	HMDB
Tert-butyl peroxyoctanoate	HMDB
Tert-butyl peroxyoctoate	HMDB
Octaneperoxoate	Generator

Chemical Formula

C₈H₁₆O₃

Average Molecular Weight

160.2108

Monoisotopic Molecular Weight

160.109944378

IUPAC Name

octaneperoxoic acid

Traditional Name

octaneperoxoic acid

CAS Registry Number

33734-57-5

SMILES

CCCCCCCC(=O)OO

InChI Identifier

InChI=1S/C8H16O3/c1-2-3-4-5-6-7-8(9)11-10/h10H,2-7H2,1H3

InChI Key

CVXHBROPWMVEQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Peroxycarboxylic acids and derivatives

Direct Parent

Peroxycarboxylic acids

Alternative Parents

Substituents

Peroxycarboxylic acid
Hydroperoxide
Carboxylic acid salt
Peroxol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032827)

Exogenous

Food

Food (HMDB: HMDB0032827)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032827)

Role

Biological role

Energy storage (HMDB: HMDB0032827)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032827)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	31 - 32 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1719 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.45 g/L	ALOGPS
logP	2.46	ALOGPS
logP	2.62	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	41.91 m³·mol⁻¹	ChemAxon
Polarizability	18.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.659	31661259
DarkChem	[M-H]-	134.272	31661259
DeepCCS	[M+H]+	141.002	30932474
DeepCCS	[M-H]-	138.1	30932474
DeepCCS	[M-2H]-	175.04	30932474
DeepCCS	[M+Na]+	149.909	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	135.3	32859911
AllCCS	[M+NH4]+	143.0	32859911
AllCCS	[M+Na]+	144.0	32859911
AllCCS	[M-H]-	138.6	32859911
AllCCS	[M+Na-2H]-	140.5	32859911
AllCCS	[M+HCOO]-	142.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peroxyoctanoic acid	CCCCCCCC(=O)OO	1858.3	Standard polar	33892256
Peroxyoctanoic acid	CCCCCCCC(=O)OO	1172.7	Standard non polar	33892256
Peroxyoctanoic acid	CCCCCCCC(=O)OO	1218.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Peroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bwc-9200000000-2d173480b2482412d1f5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 10V, Positive-QTOF	splash10-01t9-1900000000-7aae8b349fec927926fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 20V, Positive-QTOF	splash10-06tn-9800000000-984d51405bf8bce08092	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-521c8cf51285ee39d3ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 10V, Negative-QTOF	splash10-0a4i-0900000000-74e014ba31d3734240db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 20V, Negative-QTOF	splash10-056r-2900000000-c80198b37c96b3287443	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 40V, Negative-QTOF	splash10-054o-9200000000-e5ff17a4a895b963c73c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 10V, Positive-QTOF	splash10-0a4l-9200000000-c920fba2dfb247674729	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 20V, Positive-QTOF	splash10-052f-9000000000-a5903590ed41693efeff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-52ba47ca2a089b9757a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 10V, Negative-QTOF	splash10-056r-0900000000-a187d2ee20369c8e7e0a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 20V, Negative-QTOF	splash10-0a4i-0900000000-028d99d5d77ed1819947	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyoctanoic acid 40V, Negative-QTOF	splash10-08fr-9100000000-a6aafa81c4bcc4fd85eb	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010803

KNApSAcK ID

Not Available

Chemspider ID

8488712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10313247

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1831911

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Peroxyoctanoic acid (HMDB0032827)

MOL for HMDB0032827 (Peroxyoctanoic acid)

3D MOL for HMDB0032827 (Peroxyoctanoic acid)

3D SDF for HMDB0032827 (Peroxyoctanoic acid)

3D-SDF for HMDB0032827 (Peroxyoctanoic acid)

PDB for HMDB0032827 (Peroxyoctanoic acid)

3D PDB for HMDB0032827 (Peroxyoctanoic acid)

SMILES for HMDB0032827 (Peroxyoctanoic acid)

INCHI for HMDB0032827 (Peroxyoctanoic acid)

Structure for HMDB0032827 (Peroxyoctanoic acid)

3D Structure for HMDB0032827 (Peroxyoctanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra