3,4-HEPTANEDIONE

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C7H12O2
Molecular Weight	128.169
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3,4-HEPTANEDIONE

Structure Search

SMILES

CCCC(=O)C(=O)CC

InChI

InChIKey=LBCCPKFTHIBIKU-UHFFFAOYSA-N

InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-5H2,1-2H3

HIDE SMILES / InChI

Molecular Formula	C7H12O2
Molecular Weight	128.169
Charge	0
Count

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

Approval Year

PubMed

PubMed

Title	Date	PubMed
Energy barriers for the addition of H, CH3, and C2H5 to CH2=CHX [X = H, CH3, OH] and for H-atom addition to RCH=O [R = H, CH3, C2H5, n-C3H7]: implications for the gas-phase chemistry of enols.	2009 Jul 9	19518123

Substance Class	Chemical Created by `admin` on `Fri Dec 15 18:17:20 GMT 2023` Edited by `admin` on `Fri Dec 15 18:17:20 GMT 2023`
Record UNII	4K84DB0XPA
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3,4-HEPTANEDIONE

Systematic Name

English

Code System Code Type Description

PUBCHEM

83671

Created by admin on Fri Dec 15 18:17:20 GMT 2023 , Edited by admin on Fri Dec 15 18:17:20 GMT 2023

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EPA CompTox

DTXSID3065588

Created by admin on Fri Dec 15 18:17:20 GMT 2023 , Edited by admin on Fri Dec 15 18:17:20 GMT 2023

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FDA UNII

4K84DB0XPA

Created by admin on Fri Dec 15 18:17:20 GMT 2023 , Edited by admin on Fri Dec 15 18:17:20 GMT 2023

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ECHA (EC/EINECS)

237-242-3

Created by admin on Fri Dec 15 18:17:20 GMT 2023 , Edited by admin on Fri Dec 15 18:17:20 GMT 2023

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CAS

13706-89-3

Created by admin on Fri Dec 15 18:17:20 GMT 2023 , Edited by admin on Fri Dec 15 18:17:20 GMT 2023

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