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Carisoprodol
CAS: 78-44-4 | C12H24N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-44-4
Molecular Formula:
C12H24N2O4
Molecular Mass:
260.33 g/mol
Names and Synonyms:
Carisoprodol
Carbamic acid, N-(1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester
Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester)
Carbamic acid, (1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester
Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester, carbamate
Apesan
Carisoprodatum
Carisoprodol
Isomeprobamate
Isopropyl meprobamate
N-Isopropyl-2-methyl-2-propyl-1,3-propanediol dicarbamate
2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate
Rela (carbamic acid)
Soma
Somadril
Isoprothane
Carisoma
Isobamate
Carisoprodate
Caprodat
Domarax
Flexal
Flexartal
Miolisodal
Mioril
Sanoma
Somalgit
Relasom
Isoprotane
Isoprotan
Izoprotan
Skutamil
Atonalyt
Stialgin
Calenfa
Carisol
Arusal
NIH 10966
NSC 172124
Identifiers:
SMILES:
CCCC(C)(COC(=N)O)COC(O)=NC(C)C
InChI:
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
Key Properties
Boiling Point
160-170 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
92-93 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.33 g/mol | CAS Common Chemistry |
| 260.334 g/mol | RDKit | |
| 260.173607248 g/mol | RDKit | |
| Boiling Point | 160-170 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)(COC(=O)NC(C)C)CCC)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | Carisoprodol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.13000000000001 Ų | RDKit |
| LogP | 2.6411700000000007 | RDKit |
| Molar Refractivity | 70.47430000000004 | RDKit |
