Cyclohexanecarboxylic acid
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Basic information
- CAS
50825-29-1- Standard SMILES
O=C(O)C1CCCCC1- InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
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 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
CYCLOHEXANECARBOXYLATEFEMA 3531Cyelohexanecarboxylic acidAI301809AI3 01809AI3-01809AKOS BBS-00003723cyclohexanoicacid
NSC-452DTXSID8059180CHEBI:36096RefChem:919389DTXCID1049063202-711-3CyclohexanecarboxylicacidMFCD00001461
Database identifiers
- CAS
50825-29-1、98-89-5- PubChem CID
- 7413
- DTXSID
DTXSID8059180- ChEBI
CHEBI:36096- UNII
- H9VKD9VL18
- EC Number
- 202-711-3
- Nikkaji
- J38.185C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Cyclohexanecarboxylic acid) -> IFRA transparency List
LogP
1.96
1.96
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.029-1.037
Flavoring AgentsEU Flavoring substances
Solubility
4.6 mg/mL at 25 °C
Slightly soluble in water; miscible in fat
Miscible at room temperature (in ethanol)
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
232-233 °C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Chemical: Cyclohexanecarboxylic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Cyclohexanecarboxylic acid (EC: 202-711-3)
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GU8370000
- hs_code
- 29172090
- risk_code
- 37/38-41-36/37/38
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
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
Cyclohexanecarboxylic acid: ACTIVE
Cyclohexanecarboxylic acid, lead salt (1:?): ACTIVE
Applications
DescriptionCyclohexanecarboxylic acid, also known as hexahydrobenzoic acid or carboxycyclohexane, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Cyclohexanecarboxylic acid is a weakly acidic compound (based on its pKa). Cyclohexanecarboxylic acid exists in all living organisms, ranging from bacteria to humans. Cyclohexanecarboxylic acid is an acidic, cheese, and fruity tasting compound. Outside of the human body,. A monocarboxylic acid that consists of cyclohexane substituted by a carboxy group.
UsesPaint and varnish driers, dry-cleaning soaps, lubricating oils, stabilizer for rubber.
UsesCyclohexanecarboxylic acid can be used to determine complex binding constants of the three native cyclodextrins with seven cyclohexane derivatives.
Related reactions
283 records
Compound notes
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