Basic information
- CAS
597-09-1- Standard SMILES
CCC(CO)(CO)[N+](=O)[O-]- InChIKey
YADISKICBOYXFS-UHFFFAOYSA-N- Molecular formula
- C5H11NO4
- Average molar mass
- 149.15 g/mol
- Monoisotopic mass
- 149.06880783
Names & identifiers
- Preferred name
- 2-Ethyl-2-nitro-1,3-propanediol
- IUPAC
- 2-ethyl-2-nitropropane-1,3-diol
- English name
- 2-Ethyl-2-nitro-1,3-propanediol
- Molecular formula
- C5H11NO4
- Molecular weight
- 149.15
Names & synonyms
2-ETHYL-2-NITRO-1,3-PROPANEDIOL597-09-12-Nitro-2-ethyl-1,3-propanediol1,3-Propanediol, 2-ethyl-2-nitro-2-Ethyl-2-nitropropanediolDTXSID7041417NSC 2024EINECS 209-893-3UNII-5243OT5I3LBRN 1705448AI3-022575243OT5I3L
Show more names
NEPDAURORA KA-5722-ethyl-2-nitro-3-propanediol2-ethyl-2-nitropropan-1,3-diol2-ethyl-2-nitropropane-1,3-diol
NSC-2024DTXCID50214174-01-00-02550 (Beilstein Handbook Reference)ETHYL-2-NITRO-1,3-PROPANEDIOL, 2-2Ethyl2nitropropanediolRefChem:868762Ethyl2nitropropane1,3diol2Nitro2ethyl1,3propanediol
Database identifiers
- CAS
597-09-1- PubChem CID
- 11696
- DTXSID
DTXSID7041417- ChEMBL
CHEMBL3185030- UNII
- 5243OT5I3L
- EC Number
- 209-893-3
- Nikkaji
- J95.069F
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 115
Experimental & physicochemical properties
Vapor Pressure0.0000865 [mmHg]
Physical Description
Liquid
Solid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 55 · 55-56°C
- Boiling point
- 270.2 °C · 270.2°C (rough estimate)
- Density
- 1.3613 · 1.3613 (rough estimate)
- refractive index
- 1.412 · 1.4120 (estimate)
- pka
- 12.83 · 12.83±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5243 OT5I3L · 5243OT5I3L
- EPA Substance Registry System
- 2 · 2-Ethyl-2-nitro-1,3-propanediol (597-09-1)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 90.5% (38 of 42) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 38 of 42 companies (only 9.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 38 of 42 reports by companies.；There is 1 notification provided by 4 of 42 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
1,3-Propanediol, 2-ethyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1,3-Propanediol, 2-ethyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Trimethylolethane trinitrate. See 2-Hydroxymethyl-2-nitro-1,3-propanediol.
Hazard Classes and CategoriesNot Classified
Regulatory information
Regulatory Information
1,3-Propanediol, 2-ethyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1,3-Propanediol, 2-ethyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
- risk_code
- 36/37/38
- safety_code
- 26-36
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 210,296 lb；2022: 285,812 lb；2021: 60,438 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Propanediol, 2-ethyl-2-nitro-: ACTIVE
Applications
UsesOrganic synthesis.
Suppliers3 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
3 records
Compound notes
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