Cyclohexanecarboxylic acid
CYCLOHEXANECARBOXYLATE · FEMA 3531 · Cyclohexylcarboxylic acid · Cyelohexanecarboxylic acid · HEXAHYDROBENZOIC ACID · AI301809 · AI3 01809 · AI3-01809
Identifiers & Physical Properties
| CAS No. | 50825-29-1 |
|---|---|
| Molecular formula | C7H12O2 |
| Average molar mass | 128.17 g/mol |
| Monoisotopic mass | 128.08372962 g/mol |
| SMILES | O=C(O)C1CCCCC1 |
| InChIKey | NZNMSOFKMUBTKW-UHFFFAOYSA-N |
| PubChem CID | 7413 |
| ChEBI | CHEBI:36096 |
| EC No. | 202-711-3 |
| DTXSID | DTXSID8059180 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 103 |
| Chemical classes | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | Density |
| Fragrances | Fragrance Ingredient (Cyclohexanecarboxylic acid) -> IFRA transparency List |
| LogP (partition coefficient) | 1.96 |
| Food additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Density | 1.029-1.0371.033 g/mL at 25 °C(lit.) |
| Flavoring agents | EU Flavoring substances |
| Solubility | 4.6 mg/mL at 25 °CSlightly soluble in watermiscible in fatMiscible at room temperature (in ethanol)H2O: soluble0.201g in 100g at 15°C0.201 g/100 mL (15 ºC) |
| Boiling point | 232.00 to 233.00 °C. @ 760.00 mm Hg232-233 °C232-233 °C(lit.) |
| Melting point | 31 - 32 °C29-31 °C(lit.) |
| Vapor pressure | 0.03 [mmHg] |
| Refractive index | 1.516-1.520n20/D 1.461(lit.) |
| FEMA | 3531 | CYCLOHEXANECARBOXYLIC ACID |
| FLAVIS Number | 08.060 | Cyclohexanecarboxylic acid |
| Flash point | >230 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 4.9(at 25℃) |
| Physical state | Crystalline Solid |
| Specific gravity | 1.033 |
| Color | White |
| Odor | fruity acidic metallic cheese tropical |
| Odor type | fruity |
| Merck | 14,2724 |
| JECFA Number | 961 |
| BRN | 970529 |
| Dielectric constant | 2.6(31℃) |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) |
| InChIKey | NZNMSOFKMUBTKW-UHFFFAOYSA-N |
| SMILES | OC(=O)C1CCCCC1 |
| LogP (partition coefficient) | 1.96 at 25℃ |
| Substances Added to Food (formerly EAFUS) | CYCLOHEXANECARBOXYLIC ACID |
| CAS DataBase Reference | 98-89-5(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | H9VKD9VL18 |
| NIST Chemistry Reference | Cyclohexanecarboxylic acid(98-89-5) |
| EPA Substance Registry System | Cyclohexanecarboxylic acid (98-89-5) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H315-H318-H335 |
| GHS precautionary statements | P280-P302+P352-P305+P351+P338+P310 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 37/38-41-36/37/38 |
| Safety statements (S) | 26-36-37/39 |
| Water hazard class (WGK) | 2 |
| RTECS number | GU8370000 |
| TSCA inventory status | TSCA listed |
| Customs code | 29172090 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 34.2% (90 of 263) of reports.DangerH315 (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. |
|---|---|
| Regulatory information | Chemical: Cyclohexanecarboxylic acidCommission 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/23156Cyclohexanecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | Safe 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 Categories | Skin Irrit. 2 (65.4%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| RTECS number | GU8370000 |
| Customs code | 29172090 |
| Risk statements (R) | 37/38-41-36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36-37/39 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H318-H335 |
| REACH registrations | Active |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2 |
| GHS precautionary statements | P280-P302+P352-P305+P351+P338+P310 |
Applications & Uses
Description
Cyclohexanecarboxylic 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.
Uses
Paint and varnish driers, dry-cleaning soaps, lubricating oils, stabilizer for rubber.
Uses
Cyclohexanecarboxylic acid can be used to determine complex binding constants of the three native cyclodextrins with seven cyclohexane derivatives.
Uses
Cyclohexanecarboxylic acid may be used as an analytical standard for the determination of the analyte in wine and other alcoholic beverages, edible salts and high-salinity foods, and ethanolic extract of Centella asiatica by various analytical techniques.
General Description
Cyclohexanecarboxylic acid, the saturated analog of benzoic acid, is categorized under the family of volatile organic compounds (VOCs). It is typically used as a flavoring ingredient.