2-Nonynoic acid, butyl ester

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Basic information

CAS: 18659-45-5
Standard SMILES: CNC(=O)Oc1c(C(C)C)ccc(C)c1N(C)C
InChIKey: BVSKMTSQXJSFKQ-UHFFFAOYSA-N
Molecular formula: C14H22N2O2
Average molar mass: 250.34 g/mol
Monoisotopic mass: 250.16812795

Names & identifiers

Preferred name: 2-Nonynoic acid, butyl ester
IUPAC: [2-(dimethylamino)-3-methyl-6-propan-2-ylphenyl] N-methylcarbamate
English name: Methylcarbamic acid 4-(dimethylamino)-5-methyl-2-(1-methylethyl)phenyl ester
Molecular formula: C14H22N2O2
Molecular weight: 250.34

Names & synonyms

Fisons NC-1493O4WMS36HZR2-Nonynoic acid, butyl esterNC 1493CARBAMIC ACID, METHYL-, 6-(DIMETHYLAMINO)THYMYL ESTERUNII-O4WMS36HZRENT 27,338NSC 190938BRN 2809721AI3-27338DTXSID10171917NSC-190938

Show more names

ENT-27338Phenol, 4-(dimethylamino)-5-methyl-2-(1-methylethyl)-, 1-(N-methylcarbamate)Methylcarbamic acid 4-(dimethylamino)-5-methyl-2-(1-methylethyl)phenyl ester

4-(Dimethylamino)-5-methyl-2-(1-methylethyl)phenyl methylcarbamatePhenol, 4-(dimethylamino)-5-methyl-2-(1-methylethyl)-, methylcarbamate (ester)Carbamic acid, methyl-, 4-(dimethylamino)-5-methyl-2-(1-methylethyl)phenyl ester3-13-00-01803 (Beilstein Handbook Reference)RefChem:197900DTXCID9094408Phenol, 4-(dimethylamino)-5-methyl-2-(1-methylethyl)-, methylcarbamate (ester) (9CI)18659-45-5

Database identifiers

CAS: 18659-45-5
PubChem CID: 29193
DTXSID: DTXSID10171917
UNII: O4WMS36HZR

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 279

Physicochemical properties

Melting point: 76 · 76-77.5 °C
Boiling point: 357.1 · 357.1±42.0 °C(Predicted)
Density: 1.042 · 1.042±0.06 g/cm3(Predicted)
pka: 12.25 · 12.25±0.46(Predicted)
FDA UNII: 4 WMS36HZR · O4WMS36HZR

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Compound notes

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