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(+-)-12-Hydroxysqualene Benzoate

View entire compound with spectra: 1 MS (GC)

(+-)-12-Hydroxysqualene Benzoate
SpectraBase Compound ID 6ijM5OzAEjc
InChI InChI=1S/C37H54O2/c1-29(2)16-12-18-31(5)20-14-22-33(7)26-27-36(39-37(38)35-24-10-9-11-25-35)28-34(8)23-15-21-32(6)19-13-17-30(3)4/h9-11,16-17,20-21,24-26,28,36H,12-15,18-19,22-23,27H2,1-8H3/b31-20-,32-21+,33-26+,34-28+
InChIKey YEBTZOIHERCXRO-CIWSBETFSA-N
Mol Weight 530.8 g/mol
Molecular Formula C37H54O2
Exact Mass 530.412381 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8zvdCBdXOU5
Name (+-)-12-Hydroxysqualene Benzoate
Alternate Name(s) (3E,7Z)-4,8,12-trimethyl-1-[(1E,5E)-2,6,10-trimethyl-1,5,9-undecatrienyl]-3,7,11-tridecatrienyl benzoate
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Formula C37H54O2
InChI InChI=1S/C37H54O2/c1-29(2)16-12-18-31(5)20-14-22-33(7)26-27-36(39-37(38)35-24-10-9-11-25-35)28-34(8)23-15-21-32(6)19-13-17-30(3)4/h9-11,16-17,20-21,24-26,28,36H,12-15,18-19,22-23,27H2,1-8H3/b31-20-,32-21+,33-26+,34-28+
InChIKey YEBTZOIHERCXRO-CIWSBETFSA-N
Molecular Weight 530.837 g/mol
SMILES C(OC(\C=C\(CC\C=C\(CCC=C(C)C)C)C)C\C=C\(CC\C=C/(CCC=C(C)C)C)C)(=O)c1ccccc1
SPLASH splash10-0pb9-7970600000-c5502ae602d8700f9b64
Source of Spectrum J-60-3542-6
Wiley ID 1403421