Cyclohexanecarboxylic acid

HCID 178799106CAS 93131-16-9
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)C1CCCCC1
InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N
Molecular formula
C7H12O2
Average molar mass
128.17 g/mol

Overview

Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.

Names & identifiers

Preferred name
Cyclohexanecarboxylic acid
IUPAC
cyclohexanecarboxylic acid
English name
:Cyclohexanecarboxylic-d11 Acid
Molecular formula
C7H12O2
Molecular weight
128.17

Names & synonyms

CYCLOHEXANECARBOXYLIC ACID98-89-5Hexahydrobenzoic acidCarboxycyclohexaneCyclohexanoic acidCyclohexylcarboxylic acidBenzoic acid, hexahydro-Cyclohexylmethanoic acidCyclohexylformic acidCyclohexancarbonsaeureFEMA No. 3531H9VKD9VL18
Show more names
Cyclohexanecarboxylic acid-d11CYCLOHEXANECARBOXYLIC-D11 ACID
NSC-452DTXSID8059180CHEBI:36096RefChem:919389DTXCID1049063202-711-3Cyclohexane-1-carboxylateCyclohexadienecarboxylicacid

Database identifiers

CAS
93131-16-9
ChEBI
CHEBI:36096
UNII
H9VKD9VL18
EC Number
202-711-3
Nikkaji
J38.185C

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Cyclohexanecarboxylic acid) -> IFRA transparency List
LogP · 2 items

1.96

1.96

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.029-1.037

Physicochemical properties

storage temp.
Refrigerator
solubility
Chloroform (Slightly), DMSO (Slightly)
form
Solid
color
Off-White

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 34.2% (90 of 263) of reports.

Danger

H315 (65.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 263 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Cyclohexanecarboxylic acid

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 26-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23156

Cyclohexanecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant that may cause serious eye injury; [Sigma-Aldrich MSDS] See Benzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (65.4%)

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

UsesUsed as a solubilizer for vulcanized rubber, a clarifier for mineral oil, and in insecticides; [Merck Index] Used as a flavoring agent; [FDA] Used as an intermediate; [ExPub: ECHA REACH Registrations]
Use Classification · 6 items

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 items

Cyclohexanecarboxylic acid: ACTIVE

Cyclohexanecarboxylic acid, lead salt (1:?): ACTIVE

Applications

UsesIsotope labelled Cyclohexanecarboxylic Acid used in the synthesis of pyrazinoisoquinoline compounds as antiparasitic agents. Also used in the synthesis of benzoic anhydride and its derivatives for the synthesis of lactones.

Uses:Cyclohexanecarboxylic-d11 Acid can be used in the synthesis of pyrazinoisoquinoline compounds as antiparasitic agents. Also used in the synthesis of benzoic anhydride and its derivatives for the synthesis of lactones.

Upstream & downstream products

Suppliers12 total

盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]

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