Basic information
- CAS
540-80-7- Standard SMILES
CC(C)(C)ON=O- InChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-N- Molecular formula
- C4H9NO2
- Average molar mass
- 103.12 g/mol
- Monoisotopic mass
- 103.06332853
Names & identifiers
- Preferred name
- Tert-Butyl nitrite
- IUPAC
- tert-butyl nitrite
- English name
- tert-Butyl nitrite
- Molecular formula
- C4H9NO2
- Molecular weight
- 103.12
Names & synonyms
tert-Butyl nitrite540-80-71,1-Dimethylethyl nitriteNitrous acid, 1,1-dimethylethyl esterNitrous Acid tert-Butyl EsterCCRIS 2098alpha,alpha-Dimethylethyl nitriteNITROUS ACID, t-BUTYL ESTEREINECS 208-757-0(CH3)3CONOUNII-4780H7U8LUBRN 1209339
Show more names
tBuoNoT-BUTYL NITRITEt-BuNO2t-butyl esterTertiary butyl nitritetert-Butyl nitrite 90%2-methyl-2-nitritopropane2-Methyl-2-nitrosooxy-propaneert-buty nitritet-Buthyl nitrite
4780H7U8LU.alpha.,.alpha.-Dimethylethyl nitriteNitrous acid 1,1-dimethyl ethyl esterTERT-BUTYL NITRITE [MI]IOGXOCVLYRDXLW-UHFFFAOYSA-DTXSID102023164-01-00-01622 (Beilstein Handbook Reference)NITROUS ACID, TERT-BUTYL ESTER
Database identifiers
- CAS
540-80-7- PubChem CID
- 10906
- DTXSID
DTXSID10202316- UNII
- 4780H7U8LU
- EC Number
- 208-757-0
- Nikkaji
- J6.388F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 64.6
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrates and Nitrites
Physical DescriptionYellow liquid with an agreeable odor; [Merck Index] Sweet odor; [Alfa Aesar MSDS]
Physicochemical properties
- Boiling point
- 61 · 61-63 °C(lit.)
- Density
- 0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
- vapor pressure
- 13.466 kPa · 13.466kPa at 25℃
- refractive index
- 20 · n20/D 1.368(lit.)
- Flash point
- 10 °F · −10 °F
- storage temp.
- 2 · 2-8°C
- solubility
- alcohol: very soluble(lit.)
- form
- Liquid
- color
- Clear yellow
- Water Solubility
- slightly soluble
- Merck
- 14 · 14,1583
- BRN
- 1209339 · 1209339
- Henry's Law Constant
- 7.9 · 7.9×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- InChI
- 1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
- InChIKey
- IOGXOCVLYRDXLW-UHFFFAOYSA-N
- SMILES
- CC(C)(C)ON=O
- LogP
- 2.24 at · 2.24 at 20℃
- CAS DataBase Reference
- 540 · 540-80-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4780 H7U8LU · 4780H7U8LU
- NIST Chemistry Reference
- 3 · (CH3)3CONO(540-80-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302+H332
- Precautionary statements
- 210 · P210-P233-P240-P241-P301+P312-P304+P340+P312
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-20/22
- Safety Statements
- 16 · 16-24-46
- RIDADR
- 2351 · UN 2351 3/PG 2
- WGK Germany
- 1 · 1
- RTECS
- 802000 · RA0802000
- F
- 8 · 8
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29209085 · 29209085
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Status: Active Update: 27-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30024
t-Butyl nitrite: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes cyanosis in inhalation lethal-concentration studies of mice; Causes methemoglobinemia in oral lethal-dose studies of mice; [RTECS] A mild skin and eye irritant; May induce methemoglobinemia; Harmful by ingestion and inhalation; [Alfa Aesar MSDS] See n-Butyl nitrite and Isobutyl nitrite.
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flammable liquids - Category 2
Flam. Liq. 2
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Toxicity DataLC50 (mouse) = 10,852 ppm/1hr
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 1
- rtecs
- RA0802000
- ridadr
- UN 2351 3/PG 2
- hs_code
- 29209085
- risk_code
- 11-20/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 16-24-46
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H302+H332
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
- Precautionary statements
- P210-P233-P240-P241-P301+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
UsesUsed as a jet propellant; [Merck Index]
Applications
Usestert-Butyl nitrite is employed as a reagent for diazotization and nitrosation of alcohols, thiols, amines and cycloalkanes. It plays an important role in photocatalyzed conversion of aryl and heteroarylamines to selenides. It finds application in the preparation of aryl azides from aryl amines. It is also useful for radical multifunctionalization reactions of aliphatic alkenes and source of nitric oxide.
UsesJet propellant.
General Descriptiontert-Butyl nitrite (TBN) is an efficient NO source. TBN participates in photocatalyzed conversion of aryl- and heteroarylamines to selenides. It also participates in radical multifunctionalization reactions of aliphatic alkenes.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
1,323 records
Compound notes
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