ContaminantDB: (R)-3-Hydroxyoctanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:34:55 UTC

Update Date

2016-11-09 01:18:25 UTC

Accession Number

CHEM027221

Identification

Common Name

(R)-3-Hydroxyoctanoic acid

Class

Small Molecule

Description

The (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3R)-3-Hydroxy-octanoic acid	ChEBI
(R)-3-Hydroxycaprylic acid	ChEBI
(R)-3-OH Octanoic acid	ChEBI
(R)-3-OH-Caprylic acid	ChEBI
(R)-beta-Hydroxycaprylic acid	ChEBI
(R)-beta-Hydroxyoctanoic acid	ChEBI
(R)-beta-OH-Caprylic acid	ChEBI
(R)-beta-OH-Octanoic acid	ChEBI
(3R)-3-Hydroxy-octanoate	Generator
(R)-3-Hydroxycaprylate	Generator
(R)-3-OH Octanoate	Generator
(R)-3-OH-Caprylate	Generator
(R)-b-Hydroxycaprylate	Generator
(R)-b-Hydroxycaprylic acid	Generator
(R)-beta-Hydroxycaprylate	Generator
(R)-Β-hydroxycaprylate	Generator
(R)-Β-hydroxycaprylic acid	Generator
(R)-b-Hydroxyoctanoate	Generator
(R)-b-Hydroxyoctanoic acid	Generator
(R)-beta-Hydroxyoctanoate	Generator
(R)-Β-hydroxyoctanoate	Generator
(R)-Β-hydroxyoctanoic acid	Generator
(R)-b-OH-Caprylate	Generator
(R)-b-OH-Caprylic acid	Generator
(R)-beta-OH-Caprylate	Generator
(R)-Β-OH-caprylate	Generator
(R)-Β-OH-caprylic acid	Generator
(R)-b-OH-Octanoate	Generator
(R)-b-OH-Octanoic acid	Generator
(R)-beta-OH-Octanoate	Generator
(R)-Β-OH-octanoate	Generator
(R)-Β-OH-octanoic acid	Generator
(R)-3-Hydroxyoctanoate	Generator

Chemical Formula

C₈H₁₆O₃

Average Molecular Mass

160.211 g/mol

Monoisotopic Mass

160.110 g/mol

CAS Registry Number

44987-72-6

IUPAC Name

(3R)-3-hydroxyoctanoic acid

Traditional Name

(R)-3-hydroxyoctanoic acid

SMILES

[H][C@@](O)(CCCCC)CC(O)=O

InChI Identifier

InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1

InChI Key

NDPLAKGOSZHTPH-SSDOTTSWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-hydroxyoctanoic acid (CHEBI:37099 )
(3R)-3-hydroxy fatty acid (CHEBI:37099 )
Hydroxy fatty acids (LMFA01050314 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	13.6 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.47	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	41.79 m³·mol⁻¹	ChemAxon
Polarizability	18.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9200000000-43d57763d2a30e89979b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00ri-9350000000-f1efc144e4aa8ba19a72	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-1900000000-e5cda5e57d0fb350dc6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002g-8900000000-206c3ff570d17b537e39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-c32a98aa8083b6459b4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-9112efe71e9f56f43bab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aos-8900000000-f482349594658282b6e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4m-9100000000-b0b3f7b33ed057654f96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zna-9400000000-ba19979661ce66d42c47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-7a423069bad50c00a0fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-7c89cf68b731953f3797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-3900000000-ef763a7f3b584b771412	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9100000000-9b510a15a343a9e2d365	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-05f3a26a1fda3e795cba	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0010722

FooDB ID

FDB010907

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4472286

ChEBI ID

37099

PubChem Compound ID

5312861

Kegg Compound ID

Not Available

YMDB ID

YMDB16205

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17206818

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20400568

(R)-3-Hydroxyoctanoic acid (CHEM027221)

Structure for CHEM027221: (R)-3-Hydroxyoctanoic acid