Caproic Acid

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C6H12O2
Molecular Weight	116.1583
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Caproic Acid

SMILES

CCCCCC(O)=O

InChI

InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

HIDE SMILES / InChI

Molecular Formula	C6H12O2
Molecular Weight	116.1583
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

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

Approval Year

PubMed

Show entries

Title	Date	PubMed
Uptake mechanism of valproic acid in human placental choriocarcinoma cell line (BeWo).	2001 Apr 13	11334847
Inhibitory effect of quinolone antimicrobial and nonsteroidal anti-inflammatory drugs on a medium chain acyl-CoA synthetase.	2001 Aug 1	11434910
[The effect of progestins on endometrial cancer in morphometric evaluation].	2001 Dec	11883293
Competitive binding of aroma compounds by beta-cyclodextrin.	2001 Dec	11743785
Synthesis of structured triacylglycerols containing caproic acid by lipase-catalyzed acidolysis: optimization by response surface methodology.	2001 Dec	11743762

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Patents

Substance Class	Chemical
Record UNII	1F8SN134MX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Caproic Acid

Official Name

English

HEXANOIC ACID

Preferred Name

English

CAPROIC ACID [HSDB]

Common Name

English

HEXANOIC ACID [FCC]

Common Name

English

HEXANOIC ACID [FHFI]

Common Name

English

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Classification Tree

Code System

Code

FUNCTIONAL CLASSIFICATION

JECFA EVALUATION

HEXANOIC ACID

Dietary Fatty Acid

NCI_THESAURUS

C68391

EPA PESTICIDE

EPA PESTICIDE CODE

128917

Dietary Fatty Acid

NCI_THESAURUS

C68421

Subpart F--Flavoring Agents and Related Substances

CFR

21 CFR 172.515

Showing 1 to 5 of 5 entries

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Code System

Code

Type

Description

MESH

C037652

PRIMARY

EPA CompTox

DTXSID7021607

PRIMARY

NSC

35598

PRIMARY

FDA UNII

1F8SN134MX

PRIMARY

SMS_ID

100000161166

PRIMARY

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Amount:


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PARENT -> CONSTITUENT ALWAYS PRESENT


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CALCIUM HEXANOATE

SALT/SOLVATE -> PARENT

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SALT/SOLVATE -> PARENT

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LIPID -> FATTY ACID

Comments:

JB Rossell and co-workers; JAOCS62(2), 221-230(1985). Range weight is a mean.

Amount:

RELATIONSHIP_AMOUNT 0.5 WEIGHT PERCENT (average) [0.4 to 0.6] (limits)

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ACTIVE MOIETY

Amount:

Showing 1 to 1 of 1 entries