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Mar-Bate
CAS: 57-53-4 | C9H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-53-4
Molecular Formula:
C9H18N2O4
Molecular Weight:
218.253 g/mol
Names and Synonyms:
Mar-Bate
Diron
Meprobamate
1,3-Propanediol, 2-methyl-2-propyl-, 1,3-dicarbamate
1,3-Propanediol, 2-methyl-2-propyl-, dicarbamate
Andaxin
Apascil
Atraxin
Biobamat
Calmiren
Canquil-400
Cirpon
Cyrpon
Dicandiol
2,2-Di(carbamoyloxymethyl)pentane
Ecuanil
Equanil
Equanil Suspension
Harmonin
Mepantin
Mepavlon
Meprobamate
Meproban
Meprocon CMC
Meprosin
Meprospan
Meprotabs
Meprotan
2-Methyl-2-n-propyl-1,3-propanediol dicarbamate
2-Methyl-2-propyl-1,3-propanediol dicarbamate
Miltaun
Miltown
Nervonus
Oasil
Panediol
Perequil
Perquietil
Pertranquil
Placidon
Probamyl
Procalmadiol
Promate
Quanil
Sedazil
Urbil
Vio-Bamate
Tranquilan
Carbamic acid 2-methyl-2-propyltrimethylene ester
Procalmidol
Anastress
Aneural
Arcoban
Artolon
Ayeramate
Bamo 400
Biobamate
Calmax
Cap-O-Tran
Crestanil
Equinil
Fas-Cile 200
Gadexyl
Hartol
Holbamate
Kesso-Bamate
Klort
Larten
Lepetown
Libiolan
Meposed
Meprin (meprobamate)
Meprindon
Meprocompren
Meprol
Meprotil
Meptran
Mesmar
Morbam
Placitate
Protran
Quaname
Reostral
Restenil
Robamate
Seril
Setran
Sowell
Tamate
Trankvilan
Tranlisant
Tranquilax
Urbilat
Carbaxin
Meprobamat
Amepromat
Anatimon
Ansiatan
Anzil
Rastenil
Sedanil
Mepronil
Metranquil
Tranquiline
Meprobam
Appetrol
PMB 400
Miltrate
My-trans
Mepr
Amosene
Milprem
Meproten
PMB 200
Micrainin
NSC 30418
Microbamat
Meprobamat-Petrasch
Epikur
Carb-A-Med
2-Methyl-2-propyltrimethylene dicarbamate
Identifiers:
SMILES:
CCCC(C)(COC(=N)O)COC(=N)O
InChI:
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 218.25 g/mol | Legacy Database |
| density | 1.25 g/cm³ | Legacy Database |
| cas-boiling-point | 200-210 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC(C)(COC(=O)N)CCC)N None | Legacy Database |
| cas-density | 1.247 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) None | Legacy Database |
| cas-inchi-key | InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 104-106 °C None | Legacy Database |
| cas-name | Meprobamate None | Legacy Database |
| LogP | 1.81154 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 218.253 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 218.126657056 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 15 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 106.62000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 55.630000000000024 | RDKit |
