2-octanone (Q18611679)

inferred from SMILES

chemical formula

C₈H₁₆O

0 references

canonical SMILES

CCCCCCC(=O)C

0 references

melting point

−16.0 degree Celsius

1 reference

Jean-Claude Bradley Open Melting Point Dataset

found in taxon

rooibos

1 reference

Volatile components of Rooibos tea (Aspalathus linearis)

Heracleum dissectum

1 reference

Composition of the Essential Oil from Heracleum dissectum

maize

1 reference

Volatiles of corn kernels and husks: possible corn ear worm attractants

Commiphora rostrata

1 reference

Volatile resin exudate from stem bark of Commiphora rostrata: Potential role in plant defence

Evernia prunastri

1 reference

Qualitative analysis of the odoriferous fraction of oakmoss (Evernia prunastri)

Pelargonium vitifolium

1 reference

Composition of the Essential Oil ofPelargonium vitifolium(L.) L'Hérit. (Geraniaceae)

Pleurotus ostreatus

1 reference

Volatile Compounds Secreted by the Oyster Mushroom (Pleurotus ostreatus)and Their Antibacterial Activities

Polygala senega

1 reference

Volatile compounds ofPolygala senega L. var.latifolia Torrey et Gray roots

Ruta angustifolia

1 reference

Novel Moskachan Related Compounds in the Essential Oil of Ruta angustifolia Pers. from Malaysia

clove

1 reference

Volatile components of clove essential oil (Eugenia caryophyllus SPRENG): Neutral fraction.

Vaccinium macrocarpon

1 reference

The Aroma of Cranberries. II. Vaccinium macrocarpon Ait.

Mangifera indica

1 reference

Volatile components from mango (Mangifera indica L.) cultivars

Carica papaya

2 references

Volatile components of papaya (Carica papaya L., Maradol variety) fruit

Volatile components of papaya (Carica papaya L., Solo variety)

Cymbopogon citratus

1 reference

GC-MS evaluation of Cymbopogon citratus (DC) Stapf oil obtained using modified hydrodistillation and microwave extraction methods

Ruta graveolens

1 reference

High-resolution gas-chromatographic analysis of the secondary metabolites obtained by subcritical-fluid extraction from Colombian rue (Ruta graveolens L.).

tomato

2 references

Relationships between the volatile compounds evaluated by solid phase microextraction and the thermal treatment of tomato juice: optimization of the blanching parameters

Differentiation of the volatile profile of microbiologically contaminated canned tomatoes by dynamic headspace extraction followed by gas chromatography-mass spectrometry analysis

Zingiber officinale

1 reference

Determination of volatile components in ginger using gas chromatography-mass spectrometry with resolution improved by data processing techniques

Eryngium foetidum

1 reference

Composition of the Leaf and Root Oils of Eryngium foetidum L.

1 reference

Identifiers

InChI

InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

0 references

1 reference

ChEBI release 2020-09-01

CAS Registry Number

111-13-7

1 reference

https://commonchemistry.cas.org/detail?cas_rn=111-13-7

10 April 2021

PubChem CID

8093

1 reference

ChEBI ID

87434

mapping relation type

exact match

1 reference

International Chemical Identifier

InChI

InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

SureChEMBL ID

SCHEMBL43776

2 references

inferred from InChIKey

MSBNK-Fac_Eng_Univ_Tokyo-JP000264

1 reference

MassBank accession ID

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP002131

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP009758

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP007036

0 references

SPLASH

splash10-052f-9000000000-0c79f07e8e0b16f54caa

0 references

splash10-052f-9000000000-e8eee7d65060bf23e4f7

0 references

splash10-0a4i-9000000000-1a27068f4efa2d8111ac

0 references

splash10-052f-9000000000-52b01ebb1c5b2d3316c7

0 references

splash10-0a4l-9000000000-eb76e1a919e8ba73aebc

0 references

NMRShiftDB structure ID

10114184

1 reference

imported from Wikimedia project

ZVG number

490146

1 reference

1 reference

Hazardous Substances Data Bank

28 October 2019

2-OCTANONE (English)

10 May 2021

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

0 references

0 references

0 references

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.003.489

ECHA Substance Infocard ID

27 December 2018

title

Octan-2-one (English)

quotation

CAS no.: 111-13-7 (English)

100.003.489

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.003.489

Human Metabolome Database ID

27 December 2018

title

Octan-2-one (English)

quotation

CAS no.: 111-13-7 (English)

1 reference

28 December 2019

HEXYL METHYL KETONE (English)

quotation

CAS no.: 111-13-7 (English)

1 reference

HMDB0031294

2 references

inferred from InChIKey

KNApSAcK ID

C00059188

2 references

inferred from InChIKey

UNII

J2G84H29AF

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

1 reference

Google Knowledge Graph ID

30 June 2018

0 references

0 references

288

1 reference

Evaluations of the Joint FAO/WHO Expert Committee on Food Additives (JECFA)