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Isobutyl nitrate

Isobutyl nitrate structure

CAS No:
543-29-3
Formula:
C4H9NO3
Chemical Name:
Isobutyl nitrate
Synonyms:
Nitric acid,2-methylpropyl ester;Nitric acid,isobutyl ester;Isobutyl nitrate;2-Methyl-1-propyl nitrate;2-Methylpropyl nitrate
Categories:
Organic Chemistry > Inorganic Acid Esters

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Isobutyl nitrate Basic Attributes

Molecular Weight：

119.12

Exact Mass：

119.12

EC Number：

208-842-2

UNII：

356EF349VI

DSSTox ID：

DTXSID70202655

HScode：

2920909090

Characteristics

PSA：

XLogP3：

1.37390

Density：

1.044g/cm3

Melting Point：

<0 °C

Boiling Point：

123.4 °C

Flash Point：

70 °F

Refractive Index：

n20/D 1.402(lit.)

Water Solubility：

0.01 M

Vapor Pressure：

8.30 mmHg

OH：

9.20e-13 cm3/molecule*sec

Henrys Law Constant：

0.00 atm-m3/mole

Safety Information

Packing level：

Hazard category：

3.1

Transport codes：

UN 3272 3/PG 2

wgk germany：

hazard class code：

1-5-10-20/21/22-36/37/38

safety instructions：

15-26-27-36/37/39

Marks：

E,Xn

Precautionary statement(s)：

P210-P261-P280-P305 + P351 + P338

Hazard Statements：

H225-H302-H312-H315-H319-H332-H335

GHS Classification：

|Danger|H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

isobutyl nitrate

Computed Properties

Molecular Weight:119.12
XLogP3:1.8
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:119.058243149
Monoisotopic Mass:119.058243149
Topological Polar Surface Area:55
Heavy Atom Count:8
Complexity:75.8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes