Grundinformationen
- Standard-SMILES
O=C(O)C1CCCCC1- InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N- Summenformel
- C7H12O2
- Durchschnittliche Molmasse
- 128,17 g/mol
- Monoisotopische Masse
- 128,08372962
Überblick
Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
Namen und Bezeichner
- Bevorzugter Name
- Cyclohexanecarboxylic acid
- IUPAC
- cyclohexanecarboxylic acid
- Lokaler Name
- Cyclohexancarbonsure
- Englischer Name
- Cyclohexanecarboxylic acid
- Summenformel
- C7H12O2
- Molmasse
- 128.17
Namen und Synonyme
CYCLOHEXANECARBOXYLIC ACID98-89-5Hexahydrobenzoic acidCarboxycyclohexaneCyclohexanoic acidCyclohexylcarboxylic acidBenzoic acid, hexahydro-Cyclohexylmethanoic acidCyclohexylformic acidCyclohexancarbonsaeureFEMA No. 3531H9VKD9VL18
Weitere Namen anzeigen
CYCLOHEXANECARBOXYLATEFEMA 3531Cyelohexanecarboxylic acidAI301809AI3 01809AI3-01809AKOS BBS-00003723cyclohexanoicacid
NSC-452DTXSID8059180CHEBI:36096RefChem:919389DTXCID1049063202-711-3Cyclohexane-1-carboxylateCyclohexadienecarboxylicacid
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 103
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Cyclohexanecarboxylic acid) -> IFRA transparency List
LogP1.96
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
Melting Point31 - 32 °C
Vapor Pressure0.03 [mmHg]
Refractive Index1.516-1.520
Physikochemische Eigenschaften
- Schmelzpunkt
- 29 · 29-31 °C(lit.)
- Siedepunkt
- 232 · 232-233 °C(lit.)
- Dichte
- 1.033 g/mL · 1.033 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.461(lit.)
- FEMA
- 3531 · 3531 | CYCLOHEXANECARBOXYLIC ACID
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 2 O: · H2O: soluble0.201g in 100g at 15°C
- pka
- 4.9 · 4.9(at 25℃)
- Aggregatzustand
- Crystalline Solid
- Wichte
- 1.033 · 1.033
- Farbe
- White
- Geruch (Odor)
- fruity acidic metallic cheese tropical
- Geruchsart
- fruity
- Wasserlöslichkeit
- 0.201 g/100 · 0.201 g/100 mL (15 ºC)
- Merck
- 14 · 14,2724
- JECFA Number
- 961 · 961
- BRN
- 970529 · 970529
- Dielectric constant
- 2.6 · 2.6(31℃)
- Kosmetik-Inhaltsstoffe Funktionen
- 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
- 1.96 at · 1.96 at 25℃
- CAS Datenbank
- 98 · 98-89-5(CAS DataBase Reference)
- NIST chemische Informationen
- Cyclohexanecarboxylic acid(98-89-5)
- EPA chemische Informationen
- Cyclohexanecarboxylic acid (98-89-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
Regulatory Information
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%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29172090
- RTECS-Nr.
- GU8370000
- risk_code
- 37/38-41-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
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
Anwendungen
VerwendenCyclohexanecarboxylic acid can be used to determine complex binding constants of the three native cyclodextrins with seven cyclohexane derivatives.
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Ergänzende Hinweise
DefinitionChEBI: Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
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