.BETA.-IONONE

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C13H20O
Molecular Weight	192.2973
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of .BETA.-IONONE

Structure Search

SMILES

CC(=O)\C=C\C1=C(C)CCCC1(C)C

InChI

InChIKey=PSQYTAPXSHCGMF-BQYQJAHWSA-N

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

HIDE SMILES / InChI

Molecular Formula	C13H20O
Molecular Weight	192.2973
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Description
Sources: https://www.scbt.com/scbt/product/beta-ionone-14901-07-6 | http://www.inchem.org/documents/sids/sids/79776.pdf

β-ionone shown to be a key intermediate in the synthesis of vitamin A. Can be isolated from the volatile oil of Boronia megastigma Nees, Rutaceae or by condensing citral with acetone. From animal experiments it can be concluded that β¬-ionone is absorbed after oral exposure. Metabolism takes place mainly in the liver. ¬ β-Ionone has only low acute toxicity after oral ingestion. The substance naturally occurs as a biogenic volatile organic compound and shows a ubiquitous occurrence in the air due to emissions from plants or surface waters.

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 14:59:26 UTC 2023` Edited by `admin` on `Fri Dec 15 14:59:26 UTC 2023`
Record UNII	A7NRR1HLH6
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

.BETA.-IONONE

Common Name

English

(E)-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE

Systematic Name

English

TRANS-.BETA.-IONONE

Common Name

English

3-BUTEN-2-ONE, 4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-, (3E)-

Systematic Name

English

3-BUTEN-2-ONE, 4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-, (E)-

Systematic Name

English

.BETA.-IONONE [MI]

Common Name

English

BETA-IONONE

Common Name

English

NSC-46137

Code

English

IONONE, .BETA.-

Common Name

English

4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE

Systematic Name

English

BETA-IONONE [FCC]

Common Name

English

NSC-402758

Code

English

FEMA NO. 2595

Code

English

(E)-.BETA.-IONONE

Common Name

English

.BETA.-IONONE [FHFI]

Common Name

English

Classification Tree Code System Code

JECFA EVALUATION

BETA-IONONE

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

JECFA EVALUATION

BETA-IONONE

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

CFR

21 CFR 172.515

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

Code System Code Type Description

EPA CompTox

DTXSID9025451

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

PRIMARY

CAS

79-77-6

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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WIKIPEDIA

IONONE

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

PRIMARY

The ionones are a series of closely related chemical substances that are part of a group of compounds known as rose ketones, which also includes damascones and damascenones.

EVMPD

SUB70211

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

PRIMARY

ECHA (EC/EINECS)

238-969-9

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

ALTERNATIVE

HSDB

14901-07-6

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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MERCK INDEX

m6369

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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Merck Index

ECHA (EC/EINECS)

201-224-3

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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MESH

C008157

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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JECFA MONOGRAPH

342

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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SMS_ID

100000135279

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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NSC

402758

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

PRIMARY

PUBCHEM

638014

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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RXCUI

2371702

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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DAILYMED

A7NRR1HLH6

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

PRIMARY

CAS

14901-07-6

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

NON-SPECIFIC STEREOCHEMISTRY

FDA UNII

A7NRR1HLH6

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

PRIMARY

NSC

46137

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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CHEBI

32325

Created by admin on Fri Dec 15 14:59:27 UTC 2023 , Edited by admin on Fri Dec 15 14:59:27 UTC 2023

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Related Record Type Details


					P0M7O4Y7YD

CALENDULA OFFICINALIS FLOWER

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Calendula officinalis flower volatile oil constituent.