Spectrum KO000435 for Octanoate

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
WWZKQHOCKIZLMA-UHFFFAOYSA-N
C8H16O2
144.115029752
O=C(O)CCCCCCC

Mass Spectral Metadata

NameValue
KO000435
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID C037
144.11503
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.05238510412728445
0.07557572994088524
143
[M-H]-
753.5227412587958 ppm
-0.10775375200000781 Da