Isoamyl nitrate
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Basic information
- CAS
543-87-3- Standard SMILES
CC(C)CCO[N+](=O)[O-]- InChIKey
NTHGIYFSMNNHSC-UHFFFAOYSA-N- Molecular formula
- C5H11NO3
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.07389321
Names & identifiers
- Preferred name
- Isoamyl nitrate
- IUPAC
- 3-methylbutyl nitrate
- English name
- ISOAMYL NITRATE
- Molecular formula
- C5H11NO3
- Molecular weight
- 133.15
Names & synonyms
Isoamyl nitrateIsopentyl nitrate543-87-33-Methylbutyl nitrateIso-amyl nitrateNitrito d'amileNitrito d'amile [Italian]UNII-7ARR7RA61EEINECS 208-852-77ARR7RA61EBRN 17028243-Methyl-1-butanol 1-nitrate
Show more names
nitritod’amileSOAMYL NITRATEIsoamylNitrate>TIMTEC-BB SBB007774nitricacidisopentylesterisopentylalcohol,nitrate3-methyl-1-butanonitrate
ISOAMYL NITRATE [MI]NTHGIYFSMNNHSC-UHFFFAOYSA-DTXSID701100294-01-00-01683 (Beilstein Handbook Reference)3Methylbutyl nitrate3Methyl1butanol nitrateRefChem:1490021Butanol, 3methyl, nitrate
Database identifiers
- CAS
543-87-3- PubChem CID
- 10985
- DTXSID
DTXSID70110029- UNII
- 7ARR7RA61E
- EC Number
- 208-852-7
- Nikkaji
- J86.368H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 86.7
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrates and Nitrites
SpringerMaterials PropertiesBoiling point
LogP2.84
Vapor Pressure5.44 [mmHg]
Physical DescriptionColorless liquid; [Merck Index]
Physicochemical properties
- Melting point
- -61.6 °C · -61.6°C (estimate)
- Boiling point
- 148 °C · 148 °C
- Density
- 1 · 1.00
- refractive index
- 1.411 · 1.4110-1.4140
- Flash point
- 49 ℃ · 49℃
- Water Solubility
- Slightly soluble in water
- form
- clear liquid
- color
- Colorless to Almost colorless
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards SummarySee n-Propyl nitrate.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- tsca
- TSCA listed
- rtecs
- NT0187000
- ridadr
- 1112
- hs_code
- 2929900090
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- safety_code
- 7/9-17-36/37/39
- hazard_class
- 3.1
- packing_group
- III
- Hazard statements
- H315-H319-H226
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Butanol, 3-methyl-, 1-nitrate: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
34 records
Compound notes
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