α-Cyclohexylmandelsure

(+-)-Cyclohexylphenylglycolic acid

HCID 97700

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 4335-77-7
Standard-SMILES: O=C(O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N
Summenformel: C14H18O3
Durchschnittliche Molmasse: 234,29 g/mol
Monoisotopische Masse: 234,12559443

Namen und Bezeichner

Bevorzugter Name: (+-)-Cyclohexylphenylglycolic acid
IUPAC: 2-cyclohexyl-2-hydroxy-2-phenylacetic acid
Lokaler Name: α-Cyclohexylmandelsure
Englischer Name: 2-Cyclohexylmandelic acid
Summenformel: C14H18O3
Molmasse: 234.29

Namen und Synonyme

4335-77-7alpha-Cyclohexylmandelic acidCyclohexylphenylglycolic acidHexahydrobenzilic acid(+-)-Cyclohexylphenylglycolic acid2-Cyclohexyl-2-hydroxy-2-phenyl-acetic acidNSC-93969QH762W903UNSC-28945Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-RCC-32DTXSID50863369

Weitere Namen anzeigen

Oxybutynin Impurity DOxybutynin Related CoMpound Arcc32kl-007-m1lespedamine-2-hydroxy-phenyLCYCLOHEXYLMANDELICTIMTEC-BB SBB008619hexahydrobenzilicacid2-Cyclohexylmennic acid

RefChem:1049030DTXCID40218304224-380-42-cyclohexyl-2-hydroxy-2-phenylacetic acid2-cyclohexylmandelic acidCyclohexyl-hydroxy-phenyl-acetic acidCyclohexylmandelic acid2-cyclohexyl-2-hydroxy-phenylacetic acid

Datenbank-Bezeichner

CAS: 4335-77-7
PubChem CID: 97700
DTXSID: DTXSID50863369
ChEMBL: CHEMBL1333063
ChEBI: CHEBI:165187
UNII: QH762W903U
EC Number: 224-380-4
Nikkaji: J1.824.762C、J205.717D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 265

Physikochemische Eigenschaften

Schmelzpunkt: 163 °C · 163 °C
Siedepunkt: 135 ℃/3mm · 135℃/3mm
Dichte: 1.206 · 1.206±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: Chloroform (Slightly), Methanol (Sparingly)
Aggregatzustand: Solid
pka: 3.49 · 3.49±0.25(Predicted)
Farbe: White to pale brown
InChI: 1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N
SMILES: OC(=O)C(O)(C1CCCCC1)c2ccccc2
CAS Datenbank: 4335 · 4335-77-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (91.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)；Eye Dam. 1 (91.1%)；STOT SE 3 (95.6%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483

Sicherheitsdaten

wgk: 3
hs_code: 29181990
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

BeschreibungThis indole alkaloid occurs in the leaves of Lespedeza bicolor var. japonica and, when pure, is a colourless oil. Its MeOH solution, the ultraviolet spectrum exhibits absorption maxima at 223.4, 279 and 291 mJi. The crystalline hydrochloride has m.p. 163-4°C (dec.); the picrate forms long, yellow needles from MeOH, m.p. 160-2°C (dec.) and the styphnate, also yellow needles, has m.p. 170°C (dec.). The structure has been established as 3-(dimethylaminoethyl)-1-methoxyindole.