CINNAMYL ISOBUTYRATE

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C13H16O2
Molecular Weight	204.2649
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0
Stereo Comments	Assumed E-isomer (MM2 minimum energy of E and Z are 7.5343 and 12.9140 kcal/mol)

SHOW SMILES / InChI

Structure of CINNAMYL ISOBUTYRATE

Structure Search

SMILES

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

InChI

InChIKey=KLKQSZIWHVEARN-RMKNXTFCSA-N

InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+

HIDE SMILES / InChI

Molecular Formula	C13H16O2
Molecular Weight	204.2649
Charge	0
Count

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

Approval Year

Patents

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:40:55 GMT 2023` Edited by `admin` on `Fri Dec 15 17:40:55 GMT 2023`
Record UNII	C286CMK03D
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

CINNAMYL ISOBUTYRATE

Systematic Name

English

ISOBUTYRIC ACID, CINNAMYL ESTER

Common Name

English

CINNAMYL ISOBUTYRATE [FCC]

Common Name

English

PROPANOIC ACID, 2-METHYL-, 3-PHENYL-2-PROPENYL ESTER

Common Name

English

3-PHENYLPROP-2-EN-1-YL 2-METHYLPROPANOATE

Systematic Name

English

PROPANOIC ACID, 2-METHYL-, 3-PHENYL-2-PROPEN-1-YL ESTER

Common Name

English

NSC-46133

Code

English

FEMA NO. 2297

Code

English

CINNAMYL ISOBUTYRATE [FHFI]

Common Name

English

Classification Tree Code System Code

CFR

21 CFR 172.515

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

JECFA EVALUATION

CINNAMYL ISOBUTYRATE

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

Code System Code Type Description

PUBCHEM

5355851

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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MESH

C022299

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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FDA UNII

C286CMK03D

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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JECFA MONOGRAPH

184

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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ECHA (EC/EINECS)

203-126-6

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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CAS

103-59-3

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

MAJOR COMPONENT STRUCTURE/SEQUENCE

EVMPD

SUB76058

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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CAS

110682-09-2

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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SMS_ID

100000137607

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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NSC

46133

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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EPA CompTox

DTXSID6047608

Created by admin on Fri Dec 15 17:40:55 GMT 2023 , Edited by admin on Fri Dec 15 17:40:55 GMT 2023

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