cyclohexandiessigsaeure

Cyclohexanediacetic acid

HCID 78061CAS 4355-11-7

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Grundinformationen

Standard-SMILES: O=C(O)CC1(CC(=O)O)CCCCC1
InChIKey: YQPCHPBGAALCRT-UHFFFAOYSA-N
Summenformel: C10H16O4
Durchschnittliche Molmasse: 200,23 g/mol
Monoisotopische Masse: 200,10485899

Namen und Bezeichner

Bevorzugter Name: Cyclohexanediacetic acid
IUPAC: 2-[1-(carboxymethyl)cyclohexyl]acetic acid
Lokaler Name: cyclohexandiessigsaeure
Englischer Name: 1,1-Cyclohexanediacetic acid
Summenformel: C10H16O4
Molmasse: 200.23

Namen und Synonyme

1,1-Cyclohexanediacetic acid4355-11-7Cyclohexanediacetic acid2,2'-(Cyclohexane-1,1-diyl)diacetic acidNZ67L3M8GXEINECS 224-427-9NSC 39839NSC-39839NSC 169443NSC-169443DTXSID90918347EC 224-427-9

Weitere Namen anzeigen

1-Cyclohexanediacetic acidTIMTEC-BB SBB008597Gabapentin Impurity 2Gabapentin Impurity 4Gabapentin Impurity 9Cyclohexyldiaceticacid1,1-Cyclohexanediaceticaci

9355-11-7RefChem:580553DTXCID201347300224-427-91,1-Cyclohexanediaceticacid2-[1-(carboxymethyl)cyclohexyl]acetic acid1,1-Cyclohexane diacetic acidMFCD00001519

Datenbank-Bezeichner

CAS: 4355-11-7、9355-11-7
PubChem CID: 78061
DTXSID: DTXSID90918347
UNII: NZ67L3M8GX
EC Number: 224-427-9
Nikkaji: J80.802D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Schmelzpunkt: 181 · 181-185 °C (lit.)
Siedepunkt: 297.96 °C · 297.96°C (rough estimate)
Dichte: 1.1508 · 1.1508 (rough estimate)
Brechungsindex: 1.4459 · 1.4459 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 1 · pK1:3.49 ;pK2:6.96 (25°C)
Farbe: White to Off-White
InChI: InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)
InChIKey: YQPCHPBGAALCRT-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)(CC(O)=O)CCCCC1
LogP: 1.2 at · 1.2 at 21.9℃
CAS Datenbank: 4355 · 4355-11-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.

Warning

H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.8%): 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+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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 48 reports by companies.；There are 6 notifications provided by 46 of 48 reports by companies with hazard statement code(s).；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.