Grundinformationen
- Standard-SMILES
O=C(O)CC1CCCCC1- InChIKey
LJOODBDWMQKMFB-UHFFFAOYSA-N- Summenformel
- C8H14O2
- Durchschnittliche Molmasse
- 142,2 g/mol
- Monoisotopische Masse
- 142,09937969
Überblick
Cyclohexylacetic acid is a monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent. It is functionally related to an acetic acid.
Namen und Bezeichner
- Bevorzugter Name
- Cyclohexaneacetic acid
- IUPAC
- 2-cyclohexylacetic acid
- Lokaler Name
- Cyclohexylessigsure
- Englischer Name
- Cyclohexylacetic acid
- Summenformel
- C8H14O2
- Molmasse
- 142.2
Namen und Synonyme
CYCLOHEXYLACETIC ACIDCyclohexaneacetic acid5292-21-72-cyclohexylacetic acidCyclohexylethanoic acidFEMA No. 2347V43K3TO0HNNSC-2159DTXSID7063762CHEBI:37277RefChem:580487DTXCID8041327
Weitere Namen anzeigen
FEMA 3531FEMA 2347NCI 204816AKOS BBS-000037232-cyclohexylacetateTIMTEC-BB SBB008550RARECHEM AL BO 1301
226-132-0cyclohexyl acetic acidMFCD00001518Hexahydrophenylacetic acidCyclohexane-acetic acidAI3-14243WLN: L6TJ A1VQCyclohexaneacetic acid, >=98%
Datenbank-Bezeichner
- CAS
5292-21-7- PubChem CID
- 21363
- DTXSID
DTXSID7063762- ChEBI
CHEBI:37277- UNII
- V43K3TO0HN
- EC Number
- 226-132-0
- Nikkaji
- J48.532B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 114
Experimentelle und physikochemische Eigenschaften
LogP
2.850
2.31
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.001-1.009
Flavoring AgentsEU Flavoring substances
Solubility
2.88 mg/mL at 25 °C
Slightly soluble in water
Miscible at room temperature (in ethanol)
Boiling Point
242.00 to 243.00 °C. @ 760.00 mm Hg
242 °C
Melting Point33 °C
Refractive Index1.459-1.467
Physical Description
Solid
Colourless crystalline mass or white crystals; sharp acetic odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 29 · 29-31 °C(lit.)
- Siedepunkt
- 242 · 242-244 °C(lit.)
- Dichte
- 1.007 g/mL · 1.007 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.463(lit.)
- FEMA
- 2347 · 2347 | CYCLOHEXANEACETIC ACID
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1 · pK1:4.51 (25°C)
- Aggregatzustand
- Low Melting Solid
- Farbe
- White to pale yellow
- Geruch (Odor)
- sharp acetic fatty cheese musty powdery honey caramel
- Geruchsart
- acidic
- Biologische Quelle
- synthetic
- JECFA Number
- 965 · 965
- BRN
- 2041326 · 2041326
- Major Application
- flavors and fragrances
- InChI
- 1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
- InChIKey
- LJOODBDWMQKMFB-UHFFFAOYSA-N
- SMILES
- OC(=O)CC1CCCCC1
- LogP
- 2.85 · 2.85
- CAS Datenbank
- 5292 · 5292-21-7(CAS DataBase Reference)
- NIST chemische Informationen
- Cyclohexaneacetic acid(5292-21-7)
- EPA chemische Informationen
- Cyclohexaneacetic acid (5292-21-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Cyclohexaneacetic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexaneacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29162090
- RTECS-Nr.
- GU8370000
- risk_code
- 37/38-41-36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationCyclohexaneacetic acid: ACTIVE
Anwendungen
VerwendenCyclohexylacetic acid is occasionally used in flavor compositions, mainly for imitation Butter and fruit.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent.
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