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Bovine Rumen Metabolome Database



Showing metabocard for Isopropyl alcohol (RMDB00863)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-10-28 14:48:15
Accession Number RMDB00863
Common Name Isopropyl alcohol
Description Isopropyl alcohol or 2-propanol is an isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. Small amounts of this alcohol are produced naturally by gut microbial flora.
Synonyms
  1. 2-Propanol
  2. 2-Propyl alcohol
  3. Alcojel
  4. Alkolave
  5. Avantin
  6. Avantine
  7. Hartosol
  8. Isopropyl alcohol
  9. Lavaco
  10. Petrohol
  11. Takineocol
  12. isopropanol
Chemical IUPAC Name propan-2-ol
Chemical Formula C3H8O
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Alcohols
Class
  • Alcohols and Polyols
Sub Class
  • Simple alcohols
Family
  • Microbial_Metabolite
Species
  • secondary alcohol
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 60.095
Monoisotopic Molecular Weight 60.057514
Isomeric SMILES CC(C)O
Canonical SMILES CC(C)O
KEGG Compound ID Not available Link Image
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Isopropyl alcohol Link Image
METLIN ID 4192 Link Image
PubChem Compound 3776 Link Image
PubChem Substance 8029793 Link Image
ChEBI ID Not Available
CAS Registry Number 67-63-0
InChI Identifier InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3
Synthesis Reference Gu, Xiaoyan; Wu, Xiaolan; Ma, Guangyu. Process for preparation of hyper pure isopropyl alcohol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 6 pp.
Melting Point (Experimental) Not Available
Experimental Water Solubility 1000.0 mg/mL [RIDDICK,JA et al. (1986)] Source: PhysProp
Predicted Water Solubility 378.0 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Liquid
Experimental LogP/Hydrophobicity 0.05 [HANSCH,C ET AL. (1995)] Source: PhysProp
Predicted LogP/Hydrophobicity 0.04 [Predicted by ALOGPS]; 0.4 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
Show Peaklist
Predicted 13C NMR Spectrum Show Image
Show Peaklist
Mass Spectrum
Low Energy
Download File
Show Experimental Conditions Link Image
Medium Energy
Download File
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High Energy
Download File
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Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Membrane
Biofluid Location
  • Rumen
Tissue Location
Concentrations (Normal)
Biofluid Rumen
Value 44.1+/-27.5 uM
Age N/A
Sex Both
Condition Normal
Breed Not Available
Experimental Condition Not Available
Comments Not Available
References
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References
  1. Wikipedia Link Image