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Product No: AB1537

tert-Butyl nitrite, 85%

Name: tert-Butyl nitrite
Brand: Chempure
Rating: 4 (1 reviews)

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CAS Number

540-80-7

Molecular Weight

103.12

Formula

(CH3)3CONO

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About this item

IUPAC name	tert-butyl nitrite
canonical smiles	CC(C)(C)ON=O
inchi	InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
inchi key	IOGXOCVLYRDXLW-UHFFFAOYSA-N
molecular formula	C4H9NO2
synonyms	tert-Butyl nitrite 540-80-7 t-Butyl nitrite 1,1-Dimethylethyl nitrite Nitrous acid, 1,1-dimethylethyl ester

Computed Properties

Molecular Weight:	103.12 g/mol
XLogP3:	1
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	1
Exact Mass:	103.063328530 g/mol
Monoisotopic Mass:	103.063328530 g/mol
Topological Polar Surface Area:	38.7 Å²
Heavy Atom Count:	7
Formal Charge:	0
Complexity:	64.6
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Isovaleraldehyde

tert-Butyl Hydroperoxide

Methyl tert-butyl ether

tert-Butyl ethyl ether

Sarin

2,3-Dimethylbutane

2,4,4-Trimethyl-1-pentene

2-Propanethiol

2,2-Dimethylbutane

Isobutyl nitrite

2-Chloropropane

1-Chloro-2-methylpropene

2-Methyl-1-propanethiol

tert-Butyl mercaptan

Neopentane

hazard signal	Danger
hazard classes and categories	Flam. Liq. 2 (100%) Acute Tox. 4 (100%) Flammable liquid - category 2 Acute toxicity - category 4 Flammable liquids - Category 2 Self-reactive substances and mixtures - Type G Acute toxicity (Oral) - Category 4 Acute toxicity (Inhalation: Vapours) - Category 4 Specific target organ toxicity - Single exposure - Category 1 (cardiovascular system, blood system, nervous system) Flam. Liq. 2 Acute Tox. 4 *
precautionary statement codes	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
hazard statements	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
hazards summary	Causes cyanosis in inhalation lethal-concentration studies of mice. Causes methemoglobinemia in oral lethal-dose studies of mice. A mild skin and eye irritant. May induce methemoglobinemia. Harmful by ingestion and inhalation. See n-Butyl nitrite and Isobutyl nitrite.

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About this item

Documentation

Certificate of Analysis

Lot Number

Require a Sample Certificate of Analysis (COA) ?

CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	tert-butyl nitrite
canonical smiles	CC(C)(C)ON=O
inchi	InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
inchi key	IOGXOCVLYRDXLW-UHFFFAOYSA-N
molecular formula	C4H9NO2
synonyms	tert-Butyl nitrite 540-80-7 t-Butyl nitrite 1,1-Dimethylethyl nitrite Nitrous acid, 1,1-dimethylethyl ester

Computed Properties

Molecular Weight:	103.12 g/mol
XLogP3:	1
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	1
Exact Mass:	103.063328530 g/mol
Monoisotopic Mass:	103.063328530 g/mol
Topological Polar Surface Area:	38.7 Å²
Heavy Atom Count:	7
Formal Charge:	0
Complexity:	64.6
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Isovaleraldehyde

tert-Butyl Hydroperoxide

Methyl tert-butyl ether

tert-Butyl ethyl ether

Sarin

2,3-Dimethylbutane

2,4,4-Trimethyl-1-pentene

2-Propanethiol

2,2-Dimethylbutane

Isobutyl nitrite

2-Chloropropane

1-Chloro-2-methylpropene

2-Methyl-1-propanethiol

tert-Butyl mercaptan

Neopentane

hazard signal	Danger
hazard classes and categories	Flam. Liq. 2 (100%) Acute Tox. 4 (100%) Flammable liquid - category 2 Acute toxicity - category 4 Flammable liquids - Category 2 Self-reactive substances and mixtures - Type G Acute toxicity (Oral) - Category 4 Acute toxicity (Inhalation: Vapours) - Category 4 Specific target organ toxicity - Single exposure - Category 1 (cardiovascular system, blood system, nervous system) Flam. Liq. 2 Acute Tox. 4 *
precautionary statement codes	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
hazard statements	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
hazards summary	Causes cyanosis in inhalation lethal-concentration studies of mice. Causes methemoglobinemia in oral lethal-dose studies of mice. A mild skin and eye irritant. May induce methemoglobinemia. Harmful by ingestion and inhalation. See n-Butyl nitrite and Isobutyl nitrite.

Product No: AB1537

tert-Butyl nitrite, 85%

Product No: AB1537

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AB1537

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?