Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2015-10-09 22:30:18 UTC
Primary IDFDB008282
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propanol
DescriptionPresent in fruit aromas, e.g. papaya (Carica papaya). Used as an extraction solvent in food preparation Isopropyl alcohol is a colorless, flammable chemical compound with a strong odor. It is the simplest example of a secondary alcohol, where the alcohol carbon is attached to two other carbons sometimes shown as (CH3)2CHOH. It is a structural isomer of propanol.
CAS Number67-63-0
Structure
Thumb
Synonyms
SynonymSource
1-Hydroxy-1-methylethylbiospider
1-methylethanolbiospider
1-Methylethyl alcoholbiospider
2-Hydroxypropanedb_source
2-Propanol, Isopropanolbiospider
2-Propyl alcoholbiospider
Alcohol, isopropylbiospider
AlcojelHMDB
AlkolaveHMDB
Avantindb_source
AvantineHMDB
Bowsteraldb_source
Dimethylcarbinolbiospider
Ethyl, 1-hydroxy-1-methyl-biospider
FEMA 2929db_source
HartosolHMDB
I-PropanolChEBI
I-PropylalkoholChEBI
Isopropanoldb_source
Isopropryl alcoholbiospider
Isopropyl alcoholbiospider
IsopropylalkoholChEBI
LavacoHMDB
n-Propan-2-olbiospider
PetroholHMDB
Propan-2-olbiospider
Propane, 2-hydroxy-biospider
Propanol-2biospider
Sec-propanolbiospider
Sec-propyl alcoholbiospider
TakineocolHMDB
Predicted Properties
PropertyValueSource
Water Solubility378 g/LALOGPS
logP0.04ALOGPS
logP0.25ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)17.26ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.43 m³·mol⁻¹ChemAxon
Polarizability7.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H8O
IUPAC namepropan-2-ol
InChI IdentifierInChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI KeyInChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N
Isomeric SMILESCC(C)O
Average Molecular Weight60
Monoisotopic Molecular Weight60
Classification
DescriptionThis compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 59.96%; H 13.42%; O 26.62%DFC
Melting PointMp -88.5°DFC
Boiling PointBp 82.5°DFC
Experimental Water Solubility1000 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP0.05HANSCH,C ET AL. (1995)
Experimental pKapKa -4.7 (base)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.79DFC
Refractive Indexn20D 1.3776DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-b56f808ef55c854e8324View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-f68d78a99d0ee77081c8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-a1c27780d39325f67c84View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-40a45591af6378500aebView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-2261ea7d03d835d46644View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-3c81c56ab53eb5aaa2ecView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-7936ed4d93d5699b0366View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-026d02184beec46b90ccView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9200000000-82e9183374d718888481View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-958007b112253f530fa1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-eec0fd84c38e3cc2fb7dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03di-9000000000-e524005ac3e29f5e6e60View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0002-9000000000-b56f808ef55c854e8324View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positivesplash10-0002-9000000000-2261ea7d03d835d46644View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0002-9000000000-3c81c56ab53eb5aaa2ecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0002-9000000000-7936ed4d93d5699b0366View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-52e1a906e58615d920fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-e66cba449fc3e39cabcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-34d2b3ce7e4949d6207eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-06d1878fb0f08269b040View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-a3c0cec1f0523a5089d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b7cef7808f5c6bfd85c9View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-8f0393a68e54e5668638View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID3644
ChEMBL IDCHEMBL582
KEGG Compound IDC01845
Pubchem Compound ID3776
Pubchem Substance IDNot Available
ChEBI ID17824
Phenol-Explorer IDNot Available
DrugBank IDDB02325
HMDB IDHMDB00863
CRC / DFC (Dictionary of Food Compounds) IDDFP10-N:DFP10-N
EAFUS ID1909
Dr. Duke IDISOPROPYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDIOH
Flavornet IDNot Available
GoodScent IDrw1007401
SuperScent IDNot Available
Wikipedia IDIsopropyl_alcohol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
Enzymes
NameGene NameUniProt ID
Serum paraoxonase/lactonase 3PON3Q15166
Serum paraoxonase/arylesterase 1PON1P27169
Serum paraoxonase/arylesterase 2PON2Q15165
Lysosomal acid phosphataseACP2P11117
Sulfotransferase family cytosolic 2B member 1SULT2B1O00204
Alcohol dehydrogenase [NADP(+)]AKR1A1P14550
Beta-glucuronidaseGUSBP08236
Plasma alpha-L-fucosidaseFUCA2Q9BTY2
Lecithin retinol acyltransferaseLRATO95237
Nuclear receptor subfamily 1 group I member 3NR1I3Q14994
Fatty acyl-CoA reductase 2FAR2Q96K12
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Testicular acid phosphataseACPTQ9BZG2
Carboxylesterase 5ACES5AQ6NT32
Acid phosphatase-like protein 2ACPL2Q8TE99
Synaptic vesicle membrane protein VAT-1 homolog-likeVAT1LQ9HCJ6
Quinone oxidoreductase PIG3TP53I3Q53FA7
Synaptic vesicle membrane protein VAT-1 homologVAT1Q99536
L-xylulose reductaseDCXRQ7Z4W1
Peroxiredoxin-6PRDX6P30041
Ganglioside GM2 activatorGM2AP17900
Ribonuclease pancreaticRNASE1P07998
Chitotriosidase-1CHIT1Q13231
Tumor necrosis factorTNFP01375
Spliceosome RNA helicase DDX39BDDX39BQ13838
1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenaseADI1Q9BV57
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alcohol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).