Cas no 1185175-97-6 (2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3)
2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3 is a deuterated derivative of the corresponding non-labeled ester, featuring three deuterium atoms incorporated into its structure. This compound is primarily used as an internal standard or reference material in mass spectrometry and NMR-based analytical methods, ensuring high precision in quantitative analyses. The deuterium labeling minimizes interference with non-deuterated analytes, improving detection sensitivity and accuracy. Its stable dioxane ring and tert-butyl group contribute to enhanced chemical stability, making it suitable for long-term storage and rigorous experimental conditions. This compound is particularly valuable in pharmaceutical and metabolic research, where isotopic purity and structural integrity are critical.
1185175-97-6 structure
Product Name:2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3
CAS No:1185175-97-6
MF:C11H20O4
MW:219.292589187622
CID:1063042
PubChem ID:46780950
Update Time:2025-05-27
2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3 Chemical and Physical Properties
Names and Identifiers
-
- 2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3
- methyl 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylate
- 2-tert-Butyl-5-(methyl-d3)-1,3-dioxane-5-carboxylic Acid Methyl Ester
- Methyl 2-tert-butyl-5-(~2~H_3_)methyl-1,3-dioxane-5-carboxylate
- 1185175-97-6
- DTXSID30675745
-
- Inchi： 1S/C11H20O4/c1-10(2,3)9-14-6-11(4,7-15-9)8(12)13-5/h9H,6-7H2,1-5H3/i4D3
- InChI Key： SIPIGCWUSDTOCI-GKOSEXJESA-N
- SMILES： O1CC(C(=O)OC)(C([2H])([2H])[2H])COC1C(C)(C)C
Computed Properties
- Exact Mass: 219.15500
- Monoisotopic Mass: 219.15498935g/mol
- Isotope Atom Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 234
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.8
- Topological Polar Surface Area: 44.8?2
Experimental Properties
- Density: 1.0±0.1 g/cm3
- Boiling Point: 244.6±25.0 °C at 760 mmHg
- Flash Point: 97.9±23.2 °C
- Solubility: Dichloromethane, Methanol
- PSA: 44.76000
- LogP: 1.58470
- Vapor Pressure: 0.0±0.5 mmHg at 25°C
2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3 Security Information
- Signal Word：warning
- Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Warning Statement： P264+P280+P305+P351+P338+P337+P313
- Safety Instruction： H303+H313+H333
- Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3 Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | B693307-2.5mg |
2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3 |
1185175-97-6 | 2.5mg |
$ 190.00 | 2023-04-18 | ||
| TRC | B693307-25mg |
2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3 |
1185175-97-6 | 25mg |
$ 1487.00 | 2023-04-18 |
2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3 Related Literature
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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