octyl isobutyrate (Q27289692)

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chemical compound

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Language	Label	Description	Also known as
English	octyl isobutyrate	chemical compound

Statements

instance of

type of chemical entity

0 references

subclass of

wax monoester

0 references

mass

200.178±0 dalton

1 reference

stated in

PubChem

PubChem CID

61024

language of work or name

English

title

Octyl 2-methylpropanoate (English)

retrieved

14 October 2016

chemical formula

C₁₂H₂₄O₂

1 reference

stated in

PubChem

PubChem CID

61024

language of work or name

English

title

Octyl 2-methylpropanoate (English)

retrieved

14 October 2016

canonical SMILES

CCCCCCCCOC(=O)C(C)C

1 reference

stated in

PubChem

PubChem CID

61024

language of work or name

English

title

Octyl 2-methylpropanoate (English)

retrieved

14 October 2016

found in taxon

Mangifera indica

1 reference

stated in

Volatile components from mango (Mangifera indica L.) cultivars

Humulus lupulus

1 reference

stated in

Assessment of the phytochemical profiles of novel hop (Humulus lupulus L.) cultivars: A potential route to beer crafting

Identifiers

InChI

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

1 reference

stated in

PubChem

PubChem CID

61024

language of work or name

English

title

Octyl 2-methylpropanoate (English)

retrieved

14 October 2016

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

1 reference

stated in

PubChem

PubChem CID

61024

language of work or name

English

title

Octyl 2-methylpropanoate (English)

retrieved

14 October 2016

CAS Registry Number

109-15-9

2 references

stated in

Global Substance Registration System

UNII

T5819VWJ3T

language of work or name

English

title

octyl isobutyrate (English)

retrieved

14 October 2016

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

stated in

CAS Common Chemistry

retrieved

10 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=109-15-9

ChemSpider ID

54984

1 reference

stated in

ChemSpider

ChemSpider ID

54984

language of work or name

English

title

Octyl 2-methylpropanoate (English)

retrieved

14 October 2016

PubChem CID

61024

2 references

stated in

PubChem

PubChem CID

61024

language of work or name

English

title

Octyl 2-methylpropanoate (English)

retrieved

14 October 2016

matched by identifier from

InChIKey

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

ChEBI ID

179746

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

SureChEMBL ID

SCHEMBL560715

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

UniChem compound ID

23588474

1 reference

stated in

UniChem

DSSTox substance ID

DTXSID6059364

2 references

stated in

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

matched by identifier from

InChIKey

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

DSSTOX compound identifier

DTXCID1033117

0 references

NSC number

72024

0 references

EC number

203-651-0

1 reference

stated in

Global Substance Registration System

UNII

T5819VWJ3T

language of work or name

English

title

octyl isobutyrate (English)

retrieved

14 October 2016

ECHA Substance Infocard ID

100.003.320

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.003.320

retrieved

27 December 2018

title

Octyl isobutyrate (English)

quotation

CAS no.: 109-15-9 (English)

FL number

09.473

1 reference

quotation

CAS no.: 109-15-9 (English)

stated in

EFSA database

retrieved

23 January 2021

FL number

09.473

CosIng number

40536

1 reference

stated in

CosIng database

CosIng number

40536

retrieved

28 December 2019

title

OCTYL ISOBUTYRATE (English)

quotation

CAS no.: 109-15-9 (English)

Human Metabolome Database ID

HMDB0034137

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

KNApSAcK ID

C00059129

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

UNII

T5819VWJ3T

2 references

stated in

Global Substance Registration System

UNII

T5819VWJ3T

language of work or name

English

title

octyl isobutyrate (English)

retrieved

14 October 2016

matched by identifier from

InChIKey

InChIKey

PQCYCHFQWMNQRJ-UHFFFAOYSA-N

LIPID MAPS ID

LMFA07010504

1 reference

stated in

LIPID MAPS

reference URL

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

retrieved

30 June 2018

Google Knowledge Graph ID

/g/11fj7hxm1_

0 references

JECFA database ID

3334

0 references

JECFA number

192

1 reference

stated in

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

retrieved

13 May 2021

 

Sitelinks

Wikipedia(1 entry)

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• dewiki Isobuttersäureoctylester

Wikibooks(0 entries)

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Wikinews(0 entries)

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Wikiquote(0 entries)

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Wikisource(0 entries)

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Wikiversity(0 entries)

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Wikivoyage(0 entries)

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Wiktionary(0 entries)

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Multilingual sites(0 entries)

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