Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester

HCID 11073869CAS 110928-44-4

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Grundinformationen

Standard-SMILES: COC(=O)C1CCC(CO)CC1
InChIKey: KOGYKIDJFOMAOF-UHFFFAOYSA-N
Summenformel: C9H16O3
Durchschnittliche Molmasse: 172,22 g/mol
Monoisotopische Masse: 172,10994437

Namen und Bezeichner

Bevorzugter Name: Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester
IUPAC: methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
Englischer Name: (1r,4r)-methyl 4-(hydroxymethyl)cyclohexanecarboxylate
Summenformel: C9H16O3
Molmasse: 172.22

Namen und Synonyme

methyl 4-(hydroxymethyl)cyclohexanecarboxylate13380-85-3Methyl 4-hydroxymethylcyclohexanecarboxylateCyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester1-(Carbomethoxy)cyclohexane-4-carbinol93403M505F4-Hydroxymethylcyclohexanecarboxylic acid methyl esterRefChem:1082523110928-44-4trans-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate110928-45-5(1r,4r)-methyl 4-(hydroxymethyl)cyclohexanecarboxylate

Weitere Namen anzeigen

trans-Methyl 4-(hydroxymethyl)TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID MONOMtrans-4-(Methoxycarbonyl)cyclohexanemethanolMethyl trans-4-(hydroxymethyl)cyclohexane-1-carboxylate4-Hydroxymethyl-cyclohexanecarboxylic acid methyl estertrans-4-(Hydroxymethyl)cyclohexanecarboxylic acid methyl ester(1R,4R)-4-(hydroxymethyl)cyclohexanecarboxylic acid methyl ester

Methyl 4-(hydroxymethyl)cyclohexane-1-carboxylateMETHYL TRANS-4-HYDROXYMETHYLCYCLOHEXANECARBOXYLATEMETHYL CIS-4-HYDROXYMETHYLCYCLOHEXANE-1-CARBOXYLATEcis-methyl 4-(hydroxymethyl)cyclohexanecarboxylateMethyl trans-4-(hydroxymethyl)cyclohexanecarboxylatemethyl (1r,4r)-4-(hydroxymethyl)cyclohexane-1-carboxylateCyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester, cis-Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester, trans-

Datenbank-Bezeichner

CAS: 110928-44-4、110928-45-5、13380-85-3
PubChem CID: 11073869
DTXSID: DTXSID00928275
UNII: M86577ODUE、R58V1A8V4H
EC Number: 173-265-4
Nikkaji: J3.685.499E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 148

Physikochemische Eigenschaften

Siedepunkt: 251 ℃ · 251℃
Dichte: 1.058 · 1.058
Flammpunkt: 57 ℃ · 57℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
Aggregatzustand: Oil
pka: 15.05 · 15.05±0.10(Predicted)
Farbe: Colourless
InChI: InChI=1S/C9H16O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8,10H,2-6H2,1H3/t7-,8-
InChIKey: KOGYKIDJFOMAOF-ZKCHVHJHSA-N
SMILES: [C@@H]1(C(OC)=O)CC[C@@H](CO)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2918199890

Chemie und Industrie

Anwendungen

VerwendenMethyl 4-(Hydroxymethyl)cyclohexanecarboxylate is a useful reagent in the synthesis and biopharmaceutical evaluation of imatinib analogs.