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DI-N-BUTYL SULFATE structure

DI-N-BUTYL SULFATE

CAS：625-22-9
MW:210.288
MF：C8H18O4S

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: DI-N-BUTYL SULFATE

1.2 Synonyms: Dibutyl sulfate; Di-n-butyl Sulfate; n-Butyl sulphate; Sulfuric acid, dibutyl ester;

1.3 CAS No.: 625-22-9

1.4 CID: 12239

1.5 EINECS: 613-047-2

1.6 Molecular Formula: C8H18O4S

1.7 Inchi: InChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3

1.8 InChkey: LMEDOLJKVASKTP-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCOS(=O)(=O)OCCCC

1.10 Isomers Smiles: CCCCOS(=O)(=O)OCCCC

2. Properties

2.1 Appearance: Colorless to Light yellow to Light orange clear liquid

2.2 Storage: Ambient temperatures.

3. Use and Manufacturing

3.1 Description: Colorless liquid; sharp characteristic odor;boils at 115°C (239°F) at 6 torr; density 1.06at 20°C (68°F); insoluble in water; soluble inalcohol and ether.

3.2 Methods of Manufacturing: The reaction between dibutyl sulfite and sulfuryl chloride requires cooling at the beginning. The reaction device should have good reflux condensation equipment. After a large amount of sulfur dioxide is released, the temperature is increased to 130-135°C to make the sulfur dioxide escape. The reaction product is distilled under reduced pressure to obtain dibutyl sulfate.

4. Safety and Handling

4.1 Safety Profile: oison by ingestion. Mildly toxic by subcutaneous route. Questionable carcinogen with experimental tumorigenic data. See also ESTERS and SULFATES. When heated to decomposition it emits toxic fumes of Sox. DI-N-BUTYL SULFATE Preparation Products And Raw materials Raw materials

4.2 Safety: Poison by ingestion. Mildly toxic by subcutaneous route. Questionable carcinogen with experimental tumorigenic data. See also ESTERS and SULFATES. When heated to decomposition it emits toxic fumes of SO_x.
Safety Information of Sulfuric acid, dibutyl ester (CAS NO.625-22-9):
Hazard Codes: Xn
Risk Statements: 22
22: Harmful if swallowed
Safety Statements: 28-36/37/39
28: After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection

4.3 Specification: Sulfuric acid, dibutyl ester ,its CAS NO. is 625-22-9,the synonyms is 4-01-00-01523 (Beilstein Handbook Reference) ; BRN 1707498 ; CCRIS 9255 ; Di-n-butylsulfat ; Dibutyl sulfate .

4.4 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LDLo	oral	192mg/kg (192mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: OTHER CHANGES	Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 47, Pg. 113, 1902.
rat	LD50	subcutaneous	5gm/kg (5000mg/kg)		Zeitschrift fuer Krebsforschung. Vol. 74, Pg. 241, 1970.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

625-22-9Total: 10 Synthesis Route

71-36-3

71-36-3 61 Suppliers

625-22-9

625-22-9 9 Suppliers

688-74-4

688-74-4 111 Suppliers

625-22-9

625-22-9 9 Suppliers

8. Precursor and Product

precursor:

688-74-4

688-74-4

102-85-2

102-85-2

71-36-3

71-36-3

763-23-5

763-23-5

626-85-7

626-85-7

142-96-1

142-96-1

product:

101-57-5

101-57-5

1191-47-5

1191-47-5

544-40-1

544-40-1

19780-41-7

19780-41-7

18720-62-2

18720-62-2

15507-13-8

15507-13-8

55402-15-8

55402-15-8

583-03-9

583-03-9

102526-51-2

102526-51-2

9. Computed Properties

Molecular Weight：210.288g/mol
Molecular Formula：C₈H₁₈O₄S
Compound Is Canonicalized：True
Exact Mass：2.2
XLogP3-AA：210.09258022
Monoisotopic Mass：210.09258022
Complexity：177
Rotatable Bond Count：8
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：61
Heavy Atom Count：：13
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Toltal 8 Suppliers View more

Dibutyl Sulfate [Alkylating Agent]

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Tel: Update Time:2019/11/26

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Tel: Update Time:2019/02/23

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DI-N-BUTYL SULFATE

Alfa Aesar

Tel: Update Time:2019/11/25

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Di-N-Butyl Sulfate

Endeavour Speciality Chemicals Ltd.

Tel: Update Time:2019/11/25

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Dibutyl Sulfate [Alkylating Agent]

TCI AMERICA

Tel: Update Time:2022/01/01

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11. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Properties

2.1 Appearance
2.2 Storage

3. Use and Manufacturing

3.1 Description
3.2 Methods of Manufacturing

4. Safety and Handling

4.1 Safety Profile
4.2 Safety
4.3 Specification
4.4 Toxicity

6. NMR Spectrum

7. Synthesis Route

8. Precursor and Product

9. Computational chemical data

10. Toltal 8 Suppliers

11. Realated Product Infomation

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