Milk Composition Database: Showing metabocard for Isopropyl alcohol (BMDB0000863)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:37:41 UTC

Update Date

2020-06-04 20:14:37 UTC

MCDB ID

BMDB0000863

Secondary Accession Numbers

BMDB00863

Metabolite Identification

Common Name

Isopropyl alcohol

Description

Isopropyl alcohol, also known as isopropanol or avantin, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Isopropyl alcohol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Isopropyl alcohol exists in all living species, ranging from bacteria to humans. Isopropyl alcohol is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylethanol	ChEBI
1-Methylethyl alcohol	ChEBI
2-Hydroxypropane	ChEBI
2-Propanol	ChEBI
I-propanol	ChEBI
I-propylalkohol	ChEBI
IPA	ChEBI
Isopropanol	ChEBI
Isopropylalkohol	ChEBI
Sec-propanol	ChEBI
Isopro	Kegg
2-Propyl alcohol	HMDB
Alcojel	HMDB
Alkolave	HMDB
Avantin	HMDB
Avantine	HMDB
Hartosol	HMDB
Lavaco	HMDB
Petrohol	HMDB
Takineocol	HMDB
Alcohol, isopropyl	HMDB
Alcohol, rubbing	HMDB
Rubbing alcohol	HMDB
2 Propanol	HMDB
ISOPROPYL alcohol	ChEBI

Chemical Formula

C₃H₈O

Average Molecular Weight

60.095

Monoisotopic Molecular Weight

60.057514878

IUPAC Name

propan-2-ol

Traditional Name

isopropyl alcohol

CAS Registry Number

67-63-0

SMILES

CC(C)O

InChI Identifier

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

InChI Key

KFZMGEQAYNKOFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:17824 )
a small molecule (ISO-PROPANOL )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL	Not Available
LogP	0.05	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	0.04	ALOGPS
logP	0.25	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	17.26	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	17.43 m³·mol⁻¹	ChemAxon
Polarizability	7.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-b56f808ef55c854e8324	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-f68d78a99d0ee77081c8	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a1c27780d39325f67c84	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-40a45591af6378500aeb	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-2261ea7d03d835d46644	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-3c81c56ab53eb5aaa2ec	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-7936ed4d93d5699b0366	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-b56f808ef55c854e8324	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-f68d78a99d0ee77081c8	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a1c27780d39325f67c84	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-40a45591af6378500aeb	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-2261ea7d03d835d46644	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-3c81c56ab53eb5aaa2ec	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-7936ed4d93d5699b0366	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-026d02184beec46b90cc	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-010c-9200000000-82e9183374d718888481	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9000000000-958007b112253f530fa1	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03dl-9000000000-eec0fd84c38e3cc2fb7d	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-03di-9000000000-e524005ac3e29f5e6e60	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0002-9000000000-b56f808ef55c854e8324	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positive	splash10-0002-9000000000-2261ea7d03d835d46644	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0002-9000000000-3c81c56ab53eb5aaa2ec	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0002-9000000000-7936ed4d93d5699b0366	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-52e1a906e58615d920fd	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-e66cba449fc3e39cabcb	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-34d2b3ce7e4949d6207e	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-06d1878fb0f08269b040	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-a3c0cec1f0523a5089d6	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-b7cef7808f5c6bfd85c9	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-28b1a4f33a69b25b3b12	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-28b1a4f33a69b25b3b12	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-c6a8f10b148e0b66c2de	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-5381c9dfee7dd1735ffd	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-469388653449614be285	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-8d43c0c8144267964937	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-8f0393a68e54e5668638	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	2014-09-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	2012-12-05	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	1.7 +/- 0.1 uM	PMID: 30994344	details
Detected and Quantified	1.7 +/- 0.1 uM	PMID: 30994344	details
Detected and Quantified	1.8 +/- 0.1 uM	PMID: 30994344	details
Detected and Quantified	1.9 +/- 0.3 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0000863

DrugBank ID

DB02325

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Isopropyl_Alcohol

METLIN ID

4192

PubChem Compound

3776

PDB ID

Not Available

ChEBI ID

17824

References

Synthesis Reference

Gu, Xiaoyan; Wu, Xiaolan; Ma, Guangyu. Process for preparation of hyper pure isopropyl alcohol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 6 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Showing metabocard for Isopropyl alcohol (BMDB0000863)

Structure for BMDB0000863 (Isopropyl alcohol)