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(Q63392282)
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English
6-methylheptan-3-one
chemical compound
ethyl iso-amyl ketone
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No label defined
No description defined
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Statements
instance of
type of chemical entity
0 references
subclass of
biogenic acyclic ketone
0 references
mass
128.120115132
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₈H₁₆O
0 references
canonical SMILES
CCC(=O)CCC(C)C
0 references
found in taxon
Origanum hypericifolium
1 reference
stated in
Essential Oil ofOriganum hypericifoliumO. Schwarz et P. H. Davis
Thymus
1 reference
stated in
Essential oil and glycosidically bound volatiles of lemonscented thyme,Thymus ×citriodorus (Pers.) Schreb
Identifiers
InChI
InChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
0 references
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
0 references
CAS Registry Number
624-42-0
1 reference
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
stated in
CAS Common Chemistry
retrieved
8 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=624-42-0
PubChem CID
12210
1 reference
matched by identifier from
InChIKey
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
ChEBI ID
195864
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
SureChEMBL ID
SCHEMBL108580
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
UniChem compound ID
23439347
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-Fac_Eng_Univ_Tokyo-JP007045
0 references
HSDB ID
2841
1 reference
stated in
Hazardous Substances Data Bank
HSDB ID
2841
publication date
28 October 2019
title
6-METHYL-3-HEPTANONE
(English)
retrieved
10 May 2021
DSSTox substance ID
DTXSID20211454
2 references
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
matched by identifier from
InChIKey
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID20133945
0 references
UNII
AOG1YZD9QO
1 reference
matched by identifier from
InChIKey
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
LIPID MAPS ID
LMFA12000042
1 reference
stated in
LIPID MAPS
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
retrieved
30 June 2018
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