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3-Piperidinol, 3-[(3-fluoro-4-methoxyphenyl)methyl]- structure
3-Piperidinol, 3-[(3-fluoro-4-methoxyphenyl)methyl]- structure

3-Piperidinol, 3-[(3-fluoro-4-methoxyphenyl)methyl]-

Iupac Name:3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol;3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol;3-[(8E,11E,13E)-pentadeca-8,11,13-trienyl]benzene-1,2-diol;3-[(E)-pentadec-8-enyl]benzene-1,2-diol;3-pentadecylbenzene-1,2-diol
CAS No.: 53237-59-5
Molecular Weight:398.43738
Modify Date.: 2021-08-10 20:06
1. Names and Identifiers
1.1 Name
3-Piperidinol, 3-[(3-fluoro-4-methoxyphenyl)methyl]-
1.2 Synonyms

3-(3-Fluoro-4-methoxybenzyl)piperidin-3-ol

1.3 CAS No.
53237-59-5
1.4 CID
44144477
1.5 Molecular Formula
C13H21NO (isomer)
1.6 Inchi
InChI=1S/C21H36O2.C21H34O2.C21H32O2.2C21H30O2/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3;7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3;4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3;2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3;2,4-5,7-8,15,17-18,22-23H,1,3,6,9-14,16H2/b;8-7+;5-4+,8-7+;3-2+,5-4+,8-7+;5-4+,8-7+
1.7 InChkey
QARRXYBJLBIVAK-UEMSJJPVSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O.CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)O.CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O.CC=CC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O.C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O
1.9 Isomers Smiles
CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O.CCCCCC/C=C/CCCCCCCC1=C(C(=CC=C1)O)O.CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O.C/C=C/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O.C=CC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O
2. Properties
3.1 Precise Quality
318.25600
3.1 PSA
40.46000
3.1 logP
6.50750
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 398.43738g/mol
  • Molecular Formula: C13H21NO
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 1584.22015620
  • Monoisotopic Mass: 1583.21680136
  • Complexity: 1570
  • Rotatable Bond Count: 62
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 202
  • Heavy Atom Count: 115
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 8
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 5
5. Question & Answer
  • So can the use of solvents like acetone, alcohol or xylene utilized to the pores and skin inside 30 minutes of contact with urushiol. By disposing of some of the oil earlier than it has penetrated the skin, you can decrease the severity and extent of the response and possibly forestall it altogethe...
  • I have seen it argued that it solidifies when exposed to air, thereby preventing moisture loss when the plant is damaged.
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