Dataset

patchouli alcohol.apt

Chemical Information

molecular Image
InChI InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m0/s1
SMILES C[C@H]1CC[C@]2(O)C(C)(C)[C@H]3CC[C@]2(C)[C@H]1C3
InChI Key GGHMUJBZYLPWFD-JVSQWTDWSA-N
Molecular Formula C15H26O
Exact Mass 222.370 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s247.d1431
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1431
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (1S,3S,6S,7S,8R)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.440636731038314 Tesla

    number of scans : 512 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 99.9970768383074

    number of data points : 20 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    162957608 PubChem
    The data in this table is sourced from UniChem at EBI.