CAS 4507-57-7 Methyl 1-aminocyclohexanoate (HCID 4048819)

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Basic information

CAS: 4507-57-7
Standard SMILES: COC(=O)C1(N)CCCCC1
InChIKey: KRDTUMQGDPZWMF-UHFFFAOYSA-N
Molecular formula: C8H15NO2
Average molar mass: 157.21 g/mol
Monoisotopic mass: 157.11027872

Names & identifiers

Preferred name: Methyl 1-aminocyclohexanoate
IUPAC: methyl 1-aminocyclohexane-1-carboxylate
English name: Methyl-1-aminocyclohexane carboxylate (free base)
Molecular formula: C8H15NO2
Molecular weight: 157.21

Names & synonyms

METHYL 1-AMINOCYCLOHEXANOATERefChem:812671802-179-84507-57-7methyl 1-aminocyclohexanecarboxylatemethyl 1-aminocyclohexane-1-carboxylateMFCD08686793ChemDiv2_0032631-aminocyclohexanecarboxylic acid methyl esterCYCLOHEXANECARBOXYLIC ACID, 1-AMINO-, METHYL ESTER, HYDROCHLORIDECyclohexanecarboxylic acid, 1-amino-, methyl esterSCHEMBL240008

Show more names

Methyl 1-AminocyclohexanateMETHYL1-AMINOCYCLOHEXANECARBOXYLATEMethyl-1-aminocyclohexane carboxylat2-aMino-2-Methylcyclohexane-1-carboxylate1-amino-2-methyl-1-cyclohexanecarboxylateMethyl-1-aminocyclohexane carboxylate (free base)Methyl-1-aminocyclohexane carboxylate (free base) USP/EP/BP1-amino-Cyclohexanecarboxylic acid methyl ester (7CI 8CI 9CI ACI)

SCHEMBL8394664DTXSID10398763KRDTUMQGDPZWMF-UHFFFAOYSA-NMETHYL1-AMINOCYCLOHEXANOATEHMS1378E07ALBB-016214methyl 1-amino-cyclohexanecarboxylateSTL122205

Database identifiers

CAS: 4507-57-7
PubChem CID: 4048819
DTXSID: DTXSID10398763
EC Number: 802-179-8
Nikkaji: J2.180.912H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 150

Physicochemical properties

Boiling point: 209.9 · 209.9±23.0 °C(Predicted)
Density: 1.047 · 1.047±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 7.19 · 7.19±0.70(Predicted)
InChI: InChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3
InChIKey: KRDTUMQGDPZWMF-UHFFFAOYSA-N
SMILES: C1(N)(C(OC)=O)CCCCC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
HazardClass: IRRITANT
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 4 items

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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

hs_code: 2922498590
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

DescriptionPolyurethane is one of the six promising synthetic materials in the world and is widely used in plastics, rubber, fibers, coatings and adhesives. Isocyanates are the basic raw materials for the synthesis of polyurethanes.

UsesMethyl 1-aminocyclohexanecarboxylate is an amino acid compound that can be used as a biochemical reagent.