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Showing metabocard for Hexafluoroisopropanol (HMDB0060648)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 18:25:38 UTC
Update Date2023-02-21 17:30:06 UTC
HMDB IDHMDB0060648
Secondary Accession Numbers
  • HMDB60648
Metabolite Identification
Common NameHexafluoroisopropanol
DescriptionHexafluoroisopropanol is a metabolite of sevoflurane. Sevoflurane (1,1,1,3,3,3-hexafluoro-2-propane), also called fluoromethyl hexafluoroisopropyl ether, is a sweet-smelling, nonflammable, highly fluorinated methyl isopropyl ether used for induction and maintenance of general anesthesia. Together with desflurane, it is replacing isoflurane and halothane in modern anesthesiology. It is often administered in a mixture of nitrous oxide and oxygen. After desflurane, it is the volatile anesthetic with the fastest onset and offset. (Wikipedia )
Structure
Data?1677000606
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060648 (Hexafluoroisopropanol)


  Mrv0541 06151311252D          

 10  9  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0060648 (Hexafluoroisopropanol)

HMDB0060648
     RDKit          3D
Hexafluoroisopropanol
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.1588   -1.3041    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.0139    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    0.1638   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.4699   -0.6449 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.7231   -1.2747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.1315    0.6294 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.3609   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.2102    0.6002 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.5536   -1.2806 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.6526   -0.6895 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.8636    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.7046    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  2 12  1  0
M  END
Download

3D SDF for HMDB0060648 (Hexafluoroisopropanol)


  Mrv0541 06151311252D          

 10  9  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060648

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

> <INCHI_KEY>
BYEAHWXPCBROCE-UHFFFAOYSA-N

> <FORMULA>
C3H2F6O

> <MOLECULAR_WEIGHT>
168.0378

> <EXACT_MASS>
168.000983916

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.740722207014064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoropropan-2-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.4513824753333333

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.97449905207493

> <JCHEM_PKA_STRONGEST_BASIC>
-5.871754100985215

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
18.831699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexafluoroisopropanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0060648 (Hexafluoroisopropanol)

HMDB0060648
     RDKit          3D
Hexafluoroisopropanol
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.1588   -1.3041    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.0139    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    0.1638   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.4699   -0.6449 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.7231   -1.2747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.1315    0.6294 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.3609   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.2102    0.6002 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.5536   -1.2806 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.6526   -0.6895 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.8636    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.7046    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  2 12  1  0
M  END
Download

PDB for HMDB0060648 (Hexafluoroisopropanol)

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  F   UNK     0      -1.127  -3.080   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       0.976  -3.644   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -0.564  -0.976   0.000  0.00  0.00           F+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       3.080   0.000   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0060648 (Hexafluoroisopropanol)

COMPND    HMDB0060648
HETATM    1  O1  UNL     1       0.159  -1.304   0.989  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.002   0.014   0.566  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.275   0.164  -0.223  1.00  0.00           C  
HETATM    4  F1  UNL     1      -1.438   1.470  -0.645  1.00  0.00           F  
HETATM    5  F2  UNL     1      -1.352  -0.723  -1.275  1.00  0.00           F  
HETATM    6  F3  UNL     1      -2.322  -0.131   0.629  1.00  0.00           F  
HETATM    7  C3  UNL     1       1.227   0.361  -0.250  1.00  0.00           C  
HETATM    8  F4  UNL     1       2.315   0.210   0.600  1.00  0.00           F  
HETATM    9  F5  UNL     1       1.426  -0.554  -1.281  1.00  0.00           F  
HETATM   10  F6  UNL     1       1.232   1.653  -0.689  1.00  0.00           F  
HETATM   11  H1  UNL     1       0.072  -1.864   0.164  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.039   0.705   1.414  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    7   12
CONECT    3    4    5    6
CONECT    7    8    9   10
END
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SMILES for HMDB0060648 (Hexafluoroisopropanol)

OC(C(F)(F)F)C(F)(F)F
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INCHI for HMDB0060648 (Hexafluoroisopropanol)

InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,3,3,3-Hexafluoro-2-hydroxypropaneChEBI
1,1,1,3,3,3-Hexafluoro-2-propanolChEBI
1,1,1,3,3,3-HexafluoroisopropanolChEBI
1,1,1,3,3,3-Hexafluoroisopropyl alcoholChEBI
2,2,2-Trifluoro-1-(trifluoromethyl)ethanolChEBI
2H-HexafluoroisopropanolChEBI
Bis(trifluoromethyl)methanolChEBI
Hexafluoro-2-propanolChEBI
Hexafluoroisopropyl alcoholChEBI
HFIPChEBI
HexafluoropropanolHMDB
HexafluoroisopropanolChEBI
Chemical FormulaC3H2F6O
Average Molecular Weight168.0378
Monoisotopic Molecular Weight168.000983916
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-ol
Traditional Namehexafluoroisopropanol
CAS Registry NumberNot Available
SMILES
OC(C(F)(F)F)C(F)(F)F
InChI Identifier
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChI KeyBYEAHWXPCBROCE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassFluorohydrins
Direct ParentFluorohydrins
Alternative Parents
Substituents
  • Secondary alcohol
  • Fluorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.76 g/LALOGPS
logP2.58ALOGPS
logP1.45ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.83 m³·mol⁻¹ChemAxon
Polarizability7.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.20230932474
DeepCCS[M-H]-128.93130932474
DeepCCS[M-2H]-164.81230932474
DeepCCS[M+Na]+139.41230932474
AllCCS[M+H]+136.832859911
AllCCS[M+H-H2O]+132.932859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-119.832859911
AllCCS[M+Na-2H]-121.832859911
AllCCS[M+HCOO]-124.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexafluoroisopropanolOC(C(F)(F)F)C(F)(F)F786.0Standard polar33892256
HexafluoroisopropanolOC(C(F)(F)F)C(F)(F)F546.3Standard non polar33892256
HexafluoroisopropanolOC(C(F)(F)F)C(F)(F)F473.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hexafluoroisopropanol,1TMS,isomer #1C[Si](C)(C)OC(C(F)(F)F)C(F)(F)F672.9Semi standard non polar33892256
Hexafluoroisopropanol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C(F)(F)F)C(F)(F)F835.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexafluoroisopropanol EI-B (Non-derivatized)splash10-0fvj-9000000000-080c4a2565ed0f5063e32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexafluoroisopropanol EI-B (Non-derivatized)splash10-0f92-9100000000-ca9bd0b3175790aec6732017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexafluoroisopropanol EI-B (Non-derivatized)splash10-0fvj-9000000000-080c4a2565ed0f5063e32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexafluoroisopropanol EI-B (Non-derivatized)splash10-0f92-9100000000-ca9bd0b3175790aec6732018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexafluoroisopropanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-9300000000-1c942161849fde1e4d152017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexafluoroisopropanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9120000000-3c7957b52ce8eb85776b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexafluoroisopropanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 10V, Positive-QTOFsplash10-014i-1900000000-c568775f0a1beda67fb02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 20V, Positive-QTOFsplash10-014i-0900000000-468b450c0a72556cd31d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 40V, Positive-QTOFsplash10-0002-9000000000-4ece1ba0effb3efe81592016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 10V, Negative-QTOFsplash10-014i-0900000000-0bf6c04c598921fbac712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 20V, Negative-QTOFsplash10-014j-4900000000-ad859da478136f9b108d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 40V, Negative-QTOFsplash10-0002-1900000000-bf0b164890f18bb2d06a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 10V, Positive-QTOFsplash10-014i-0900000000-621e6be94ab63a3ea3552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 20V, Positive-QTOFsplash10-014i-0900000000-fd240b4f7b63210fd9302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 40V, Positive-QTOFsplash10-014j-4900000000-900d5ffa3a13941716552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 10V, Negative-QTOFsplash10-014i-0900000000-b3181a2326303b91e3bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 20V, Negative-QTOFsplash10-014i-0900000000-0d6c595860b06ec413c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoroisopropanol 40V, Negative-QTOFsplash10-014i-0900000000-b3181a2326303b91e3bf2021-10-12Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexafluoroisopropyl_alcohol
METLIN IDNot Available
PubChem Compound13529
PDB IDNot Available
ChEBI ID63104
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available