Isopropanol (YMDB01718)

Identification

YMDB ID

YMDB01718

Name

Isopropanol

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

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 is an extremely weak basic (essentially neutral) compound (based on its pKa). 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

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

CAS number

67-63-0

Weight

Average: 60.095
Monoisotopic: 60.057514878

InChI Key

KFZMGEQAYNKOFK-UHFFFAOYSA-N

InChI

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

IUPAC Name

propan-2-ol

Traditional IUPAC Name

isopropyl alcohol

Chemical Formula

C₃H₈O

SMILES

CC(C)O

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

Charge

Melting point

-89.5 °C

Experimental Properties

Property	Value	Reference
Water Solubility	1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]	PhysProp
LogP	0.05 [HANSCH,C ET AL. (1995)]	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	378 g/L	ALOGPS
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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Alcohol	FDB008282
Bitter	FDB008282
Musty	FDB008282
Woody	FDB008282

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-b56f808ef55c854e8324	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-f68d78a99d0ee77081c8	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a1c27780d39325f67c84	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-40a45591af6378500aeb	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-2261ea7d03d835d46644	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-3c81c56ab53eb5aaa2ec	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-7936ed4d93d5699b0366	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-b56f808ef55c854e8324	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-f68d78a99d0ee77081c8	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a1c27780d39325f67c84	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-40a45591af6378500aeb	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-2261ea7d03d835d46644	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-3c81c56ab53eb5aaa2ec	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-7936ed4d93d5699b0366	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-026d02184beec46b90cc	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-010c-9200000000-82e9183374d718888481	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9000000000-958007b112253f530fa1	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03dl-9000000000-eec0fd84c38e3cc2fb7d	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-03di-9000000000-e524005ac3e29f5e6e60	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0002-9000000000-b56f808ef55c854e8324	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positive	splash10-0002-9000000000-2261ea7d03d835d46644	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0002-9000000000-3c81c56ab53eb5aaa2ec	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0002-9000000000-7936ed4d93d5699b0366	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-52e1a906e58615d920fd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-e66cba449fc3e39cabcb	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-34d2b3ce7e4949d6207e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-06d1878fb0f08269b040	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-a3c0cec1f0523a5089d6	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-b7cef7808f5c6bfd85c9	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-28b1a4f33a69b25b3b12	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-28b1a4f33a69b25b3b12	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-c6a8f10b148e0b66c2de	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-5381c9dfee7dd1735ffd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-469388653449614be285	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-8d43c0c8144267964937	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-8f0393a68e54e5668638	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	17824
HMDB ID	HMDB00863
Pubchem Compound ID	3776
Kegg ID	C01845
ChemSpider ID	3644
FOODB ID	FDB008282
Wikipedia ID	Isopropyl_Alcohol
BioCyc ID	Not Available

Structure for #<Compound:0xaa836f1c>