isoamyl benzoate (Q27236554)

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chemical compound

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Language	Label	Description	Also known as
English	isoamyl benzoate	chemical compound

Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

0 references

mass

192.115±0 dalton

1 reference

stated in

PubChem

PubChem CID

7193

language of work or name

English

title

Isopentyl benzoate (English)

retrieved

13 October 2016

chemical formula

C₁₂H₁₆O₂

1 reference

stated in

PubChem

PubChem CID

7193

language of work or name

English

title

Isopentyl benzoate (English)

retrieved

13 October 2016

canonical SMILES

CC(C)CCOC(=O)C1=CC=CC=C1

1 reference

stated in

PubChem

PubChem CID

7193

language of work or name

English

title

Isopentyl benzoate (English)

retrieved

13 October 2016

found in taxon

Hamamelis virginiana

1 reference

stated in

Study on the composition of the volatile fraction of Hamamelis virginiana

cacao

1 reference

stated in

Steam volatile aroma constituents of roasted cocoa beans

Tordylium apulum

1 reference

stated in

Composition and Antibacterial Activity of the Essential Oil of Tordylium apulum L.

Carica papaya

1 reference

stated in

Headspace examination of volatile emissions from ripening papaya (Carica papaya L., Solo variety)

Identifiers

InChI

InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

1 reference

stated in

PubChem

PubChem CID

7193

language of work or name

English

title

Isopentyl benzoate (English)

retrieved

13 October 2016

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

1 reference

stated in

PubChem

PubChem CID

7193

language of work or name

English

title

Isopentyl benzoate (English)

retrieved

13 October 2016

CAS Registry Number

94-46-2

2 references

stated in

Global Substance Registration System

UNII

0AY72CK43K

language of work or name

English

title

isoamyl benzoate (English)

retrieved

13 October 2016

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

stated in

CAS Common Chemistry

retrieved

9 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=94-46-2

ChemSpider ID

6925

1 reference

stated in

ChemSpider

ChemSpider ID

6925

language of work or name

English

title

3-Methylbutyl benzoate (English)

retrieved

13 October 2016

PubChem CID

7193

2 references

stated in

PubChem

PubChem CID

7193

language of work or name

English

title

Isopentyl benzoate (English)

retrieved

13 October 2016

matched by identifier from

InChIKey

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

ChEBI ID

179910

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

ChEMBL ID

CHEMBL2260711

1 reference

stated in

ChEMBL

ChEMBL ID

CHEMBL2260711

language of work or name

English

title

BENZOIC ACID 1-(3-METHYL)BUTYL ESTER (English)

retrieved

13 October 2016

SureChEMBL ID

SCHEMBL132524

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

UniChem compound ID

12403607

1 reference

stated in

UniChem

MassBank accession ID

MSBNK-Fac_Eng_Univ_Tokyo-JP000309

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP001674

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP009730

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP005162

0 references

MSBNK-Fac_Eng_Univ_Tokyo-JP008490

0 references

SPLASH

splash10-05fr-9500000000-2effe379809884c4562d

0 references

splash10-00di-9500000000-4cc153d7dd8ad8fd9da2

0 references

splash10-0ab9-9400000000-441289ecb45dc03cf245

0 references

splash10-05fr-9600000000-af091f811227070173b4

0 references

NMRShiftDB structure ID

20096911

1 reference

matched by identifier from

InChIKey

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

DSSTox substance ID

DTXSID8047185

2 references

stated in

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

matched by identifier from

InChIKey

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

DSSTOX compound identifier

DTXCID6027185

0 references

NSC number

9284

0 references

EC number

202-334-4

1 reference

stated in

Global Substance Registration System

UNII

0AY72CK43K

language of work or name

English

title

isoamyl benzoate (English)

retrieved

13 October 2016

ECHA Substance Infocard ID

100.002.123

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.002.123

retrieved

27 December 2018

title

Isopentyl benzoate (English)

quotation

CAS no.: 94-46-2 (English)

FL number

09.755

1 reference

quotation

CAS no.: 94-46-2 (English)

stated in

EFSA database

retrieved

23 January 2021

FL number

09.755

CosIng number

40310

1 reference

stated in

CosIng database

CosIng number

40310

retrieved

28 December 2019

title

ISOAMYLBENZOATE (English)

quotation

CAS no.: 94-46-2 (English)

Human Metabolome Database ID

HMDB0033380

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

KNApSAcK ID

C00063445

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

UNII

0AY72CK43K

2 references

stated in

Global Substance Registration System

UNII

0AY72CK43K

language of work or name

English

title

isoamyl benzoate (English)

retrieved

13 October 2016

matched by identifier from

InChIKey

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

JECFA number

857

1 reference

stated in

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

retrieved

13 May 2021

 

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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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