2-HEPTYL HEXANOATE

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NCATS

Details

Stereochemistry	RACEMIC
Molecular Formula	C13H26O2
Molecular Weight	214.3443
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2-HEPTYL HEXANOATE

Structure Search

SMILES

CCCCCC(C)OC(=O)CCCCC

InChI

InChIKey=PPQPRIGCIRJGJH-UHFFFAOYSA-N

InChI=1S/C13H26O2/c1-4-6-8-10-12(3)15-13(14)11-9-7-5-2/h12H,4-11H2,1-3H3

HIDE SMILES / InChI

Molecular Formula	C13H26O2
Molecular Weight	214.3443
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:40:51 GMT 2025` Edited by `admin` on `Tue Apr 01 19:40:51 GMT 2025`
Record UNII	8KIQ67GW3S
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-53804

Preferred Name

English

2-HEPTYL HEXANOATE

Systematic Name

English

2-HEPTYL HEXANOATE, (±)-

Systematic Name

English

HEXANOIC ACID, 1-METHYLHEXYL ESTER

Systematic Name

English

Code System Code Type Description

NSC

53804

Created by admin on Tue Apr 01 19:40:51 GMT 2025 , Edited by admin on Tue Apr 01 19:40:51 GMT 2025

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FDA UNII

8KIQ67GW3S

Created by admin on Tue Apr 01 19:40:51 GMT 2025 , Edited by admin on Tue Apr 01 19:40:51 GMT 2025

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ECHA (EC/EINECS)

229-582-6

Created by admin on Tue Apr 01 19:40:51 GMT 2025 , Edited by admin on Tue Apr 01 19:40:51 GMT 2025

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EPA CompTox

DTXSID80863918

Created by admin on Tue Apr 01 19:40:51 GMT 2025 , Edited by admin on Tue Apr 01 19:40:51 GMT 2025

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PUBCHEM

97881

Created by admin on Tue Apr 01 19:40:51 GMT 2025 , Edited by admin on Tue Apr 01 19:40:51 GMT 2025

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CAS

6624-58-4

Created by admin on Tue Apr 01 19:40:51 GMT 2025 , Edited by admin on Tue Apr 01 19:40:51 GMT 2025

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