Basic information
- 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 properties
- 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
- Merck
- 14 · 14,5122
- Henry's Law Constant
- 5 · 5.0×10-3 mol/(m3Pa) at 25℃, Hauff et al. (1998)
- CAS DataBase Reference
- 543 · 543-87-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- ISOAMYL NITRATE (7ARR7RA61E)2-AMINO-2-PHENYLBUTYRIC ACID (9WL078BM46)
- EPA Substance Registry System
- Isoamyl nitrate (543-87-3)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- Safety Statements
- 7 · 7/9-17-36/37/39
- RIDADR
- 1112 · 1112
- RTECS
- 187000 · NT0187000
- TSCA
- TSCA listed
- HazardClass
- 3.1 · 3.1
- PackingGroup
- III
- HS Code
- 2929900090 · 2929900090
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
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
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Butanol, 3-methyl-, 1-nitrate: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers44 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
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厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
深圳市丰信化工有限公司15711964658 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
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TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
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山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
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陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
Related reactions
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