2-Methylbutyl acetate (Q72488968)

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chemical compound

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Language	Label	Description	Also known as
English	2-Methylbutyl acetate	chemical compound

Statements

instance of

type of chemical entity

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subclass of

biogenic acyclic ester

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chemical structure

2-Methylbutylacetate.svg
354 × 163; 6 KB

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mass

130.099379688 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₇H₁₄O₂

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canonical SMILES

O=C(OCC(C)CC)C

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found in taxon

Myrtus communis L.

1 reference

stated in

The Chemical Composition of Spanish Myrtle Oils. Part II

Tagetes minuta

1 reference

stated in

Chemical Composition ofTagetes minutaL. Oil from Himachal Pradesh (India)

Identifiers

InChI

InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3

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InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

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CAS Registry Number

624-41-9

1 reference

InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

stated in

CAS Common Chemistry

retrieved

8 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=624-41-9

ChemSpider ID

11709

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PubChem CID

12209

2 references

stated in

PubChem

retrieved

26 December 2021

inferred from

InChIKey

matched by identifier from

InChIKey

InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

Reaxys registry number

1720551

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ChEBI ID

50585

mapping relation type

exact match

2 references

stated in

ChEBI release 2021-03-01

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3

SureChEMBL ID

SCHEMBL309720

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

UniChem compound ID

1105159

1 reference

stated in

UniChem

NMRShiftDB structure ID

20208650

1 reference

matched by identifier from

InChIKey

InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

ZVG number

490265

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DSSTox substance ID

DTXSID2027254

1 reference

matched by identifier from

InChIKey

InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

DSSTOX compound identifier

DTXCID207254

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EC number

210-843-8

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ECHA Substance Infocard ID

100.009.858

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.009.858

retrieved

29 December 2019

title

2-methylbutyl acetate (English)

quotation

CAS no.: 624-41-9 (English)

OSHA Occupational Chemical Database ID

449

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FL number

09.286

1 reference

quotation

CAS no.: 624-41-9 (English)

stated in

EFSA database

retrieved

23 January 2021

FL number

09.286

Human Metabolome Database ID

HMDB0034166

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

UNII

IY8732E0YC

1 reference

matched by identifier from

InChIKey

InChIKey

XHIUFYZDQBSEMF-UHFFFAOYSA-N

HCIS ID

2981

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JECFA database ID

4317

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JECFA number

138

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 2-Methylbutylacetat

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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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