isoamyl butyrate (Q49081089)

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chemical compound

• isopentyl butyrate
• isoamyl butanoate
• isopentyl butanoate
• 3-methylbutyl butanoate
• 3-methylbutyl butyrate

edit

Language	Label	Description	Also known as
English	isoamyl butyrate	chemical compound	isopentyl butyrate isoamyl butanoate isopentyl butanoate 3-methylbutyl butanoate 3-methylbutyl butyrate

Statements

instance of

type of chemical entity

0 references

subclass of

biogenic acyclic ester

0 references

wax monoester

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ester

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chemical structure

3-methylbutyl butanoate.svg
569 × 153; 9 KB

0 references

mass

158.130679816 dalton

1 reference

based on heuristic

inferred from InChI

chemical formula

C₉H₁₈O₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCC(=O)OCCC(C)C

0 references

melting point

−73.0 degree Celsius

1 reference

stated in

Jean-Claude Bradley Open Melting Point Dataset

boiling point

179 degree Celsius

under pressure

101.325 kilopascal

1 reference

stated in

Basic laboratory and industrial chemicals: A CRC quick reference handbook

found in taxon

Heracleum dissectum

1 reference

stated in

Composition of the Essential Oil from Heracleum dissectum

Dendrobium huoshanense

1 reference

stated in

6,8-Di-C-glycosyl flavonoids from Dendrobium huoshanense

Mangifera indica

2 references

stated in

Volatile components from mango (Mangifera indica L.) cultivars

stated in

Aroma Volatile Constituents of Brazilian Varieties of Mango Fruit

Carica papaya

2 references

stated in

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

stated in

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

Dendrobium officinale

1 reference

stated in

6,8-Di-C-glycosyl flavonoids from Dendrobium huoshanense

Commons category

Isoamyl butyrate

0 references

Identifiers

InChI

InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

0 references

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

1 reference

stated in

ChEBI release 2020-09-01

CAS Registry Number

106-27-4

1 reference

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

stated in

CAS Common Chemistry

retrieved

10 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=106-27-4

PubChem CID

7795

0 references

ChEBI ID

87422

mapping relation type

exact match

2 references

stated in

ChEBI release 2019-10-02

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

SureChEMBL ID

SCHEMBL112594

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

UniChem compound ID

1545376

1 reference

stated in

UniChem

MassBank accession ID

MSBNK-Fac_Eng_Univ_Tokyo-JP002550

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP006500

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MSBNK-Fac_Eng_Univ_Tokyo-JP008044

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SPLASH

splash10-00dl-9000000000-518fbdd189797b447c9e

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splash10-00di-9000000000-84f324a87c41b088fe0b

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splash10-00dl-9000000000-c2b5552462a028ba11f2

0 references

splash10-00dl-9000000000-be743bf025ce1c0dc836

0 references

NMRShiftDB structure ID

20096912

1 reference

matched by identifier from

InChIKey

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

RTECS number

ET5034000

0 references

ZVG number

531341

0 references

DSSTox substance ID

DTXSID3042059

2 references

stated in

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

matched by identifier from

InChIKey

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

DSSTOX compound identifier

DTXCID1022059

0 references

NSC number

6548

0 references

EC number

203-380-8

0 references

ECHA Substance Infocard ID

100.003.074

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.003.074

retrieved

27 December 2018

title

3-methylbutyl butyrate (English)

quotation

CAS no.: 106-27-4 (English)

FL number

09.055

1 reference

quotation

CAS no.: 106-27-4 (English)

stated in

EFSA database

retrieved

23 January 2021

FL number

09.055

CosIng number

40311

1 reference

stated in

CosIng database

CosIng number

40311

retrieved

28 December 2019

title

ISOAMYL BUTYRATE (English)

quotation

CAS no.: 106-27-4 (English)

AICS Chemical ID (BEING DELETED)

2642

0 references

Human Metabolome Database ID

HMDB0040221

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

KNApSAcK ID

C00059059

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

UNII

505AFM77VU

1 reference

matched by identifier from

InChIKey

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

LIPID MAPS ID

LMFA07010574

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/12283x2p

0 references

J-GLOBAL ID

200907080401024682

0 references

JECFA database ID

2521

0 references

JECFA number

45

1 reference

stated in

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

retrieved

13 May 2021

Nikkaji ID

J3.243C

0 references

 

Sitelinks

Wikipedia(6 entries)

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• dewiki Buttersäureisopentylester
• eowiki Izoamila buterato
• frwiki Butanoate de 3-méthylbutyle
• jawiki 酪酸イソアミル
• viwiki Isoamyl butyrat
• zhwiki 丁酸异戊酯

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(1 entry)

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• commonswiki Category:Isoamyl butyrate

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