Name: Butanoic acid,1,1'-anhydride
SKU: 106-31-0

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Pharmaceutical (15)
Organic Chemicals (10)
Reagent (1)
Materials (1)

Basic Information

Molecular Structure:
CAS No.:	106-31-0
Name:	Butanoic acid,1,1'-anhydride
Article Data:	80

Formula:	C₈H₁₄O₃
Molecular Weight:	158.197
Synonyms:	Butanoicacid, anhydride (9CI);Butyric anhydride (6CI,8CI);Butanoic anhydride;Butanoyl anhydride;Butyric acid anhydride;Butyryl oxide;n-Butyric acidanhydride;n-Butyric anhydride;
EINECS:	203-383-4
Density:	0.981 g/cm³
Melting Point:	-73 °C
Boiling Point:	198.279 °C at 760 mmHg
Flash Point:	87.778 °C
Solubility:	decomposes in water
Appearance:	clear liquid
Hazard Symbols:	C
Risk Codes:	14-34
Safety:	26-36/37/39-45
Transport Information:	UN 2739 8/PG 3
PSA:	43.37000
LogP:	1.65640

Synthetic route

: 107-92-6
butyric acid

: 106-31-0
butanoic acid anhydride

Conditions

Conditions	Yield
With N,N-bis[2-oxo-3-oxazolidinyl]phosphorodiamidic chloride; triethylamine In dichloromethane at 20℃; for 0.5h;	95%
With PEG-1000; sulfated zirconia at 40℃; for 3h; neat (no solvent);	85%
at 230℃; under 2574.3 Torr;

: 40957-08-2
4-Ethoxyphenyltellurium oxochloride

: 141-75-3
butyryl chloride

A: 106-31-0
butanoic acid anhydride

B: 36310-31-3
p-ethoxyphenyltellurium(IV) trichloride

Conditions

Conditions	Yield
In tetrachloromethane for 1h; Heating; prototype reaction, oth. acylchlorides, oth. arenetellurinyl chloride;	A 89% B 93%

...Expand

: 125911-01-5
(dibutyrylhydroxy)triphenylarsorane

A: 106-31-0
butanoic acid anhydride

B: 603-32-7
triphenyl-arsane

C: 1153-05-5, 856568-31-5
triphenylarsineoxide

Conditions

Conditions	Yield
Product distribution; Heating;	A 76% B 38% C 43%

...Expand

: 107-92-6
butyric acid

A: 106-31-0
butanoic acid anhydride

B: 141-75-3
butyryl chloride

Conditions

Conditions	Yield
With phosphorus trichloride at 40 - 50℃; 4-5h;	A n/a B 67%
With phosphorus trichloride at 40 - 50℃; 4-5h;	A 10.54% B 49.3%

: 123-72-8
butyraldehyde

: 106-31-0
butanoic acid anhydride

Conditions

Conditions	Yield
With oxygen; cobalt(II) chloride In acetonitrile at 25℃; for 15h;	43%

: 123-72-8
butyraldehyde

: 292638-85-8
acrylic acid methyl ester

A: 106-31-0
butanoic acid anhydride

B: Methyl 2-hydroxy-4-oxoheptanoate

C: Methyl 2-butyryloxy-4-oxoheptanoate

D: 107-92-6
butyric acid

Conditions

Conditions	Yield
With acetic anhydride; cobalt(II) In acetonitrile at 25℃; for 24h;	A n/a B 18% C 20% D n/a

...Expand

: 623-68-7
crotonic anhydride

: 106-31-0
butanoic acid anhydride

Conditions

Conditions	Yield
With nickel Hydrogenation;

: 13122-71-9
peroxybutyric acid

: 123-72-8
butyraldehyde

: 141-78-6
ethyl acetate

A: 106-31-0
butanoic acid anhydride

B: 107-92-6
butyric acid

Conditions

Conditions	Yield
at 20 - 50℃; Rate constant; auch nach Zusatz Kupfer(II)-, Mangan(II)-, Eisen(II)-, Kobalt(II)- und Nickel(II)-butyrat;

...Expand

: 123-72-8
butyraldehyde

: 107-92-6
butyric acid

: 106-31-0
butanoic acid anhydride

Conditions

Conditions	Yield
With oxygen; copper diacetate; cobalt(II) acetate at 50℃; under 1471.02 Torr;
With oxygen; cobalt(II) carbonate at 50℃; under 1471.02 Torr;
With oxygen; manganese(II) acetate at 50℃; under 1471.02 Torr;

: 75-36-5
acetyl chloride

: 107-92-6
butyric acid

: 106-31-0
butanoic acid anhydride

Conditions

Conditions	Yield
at 120 - 180℃;

Raw Materials

927-80-0

123-20-6

105-66-8

623-42-7

Downstream Products

108-24-7

107-92-6

71-36-3

107-87-9

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- China (Mainland)(20)
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification: 8; Label: Corrosive

Specification

The Butyric anhydride, with the CAS registry number 106-31-0, is also known as Butanoic anhydride. It belongs to the product categories of Pharmaceutical Intermediates; Organics. Its EINECS registry number is 203-383-4. This chemical's molecular formula is C₈H₁₄O₃ and molecular weight is 158.19. What's more, its IUPAC name is called Butanoyl butanoate. It should be stored in a cool, dry and well-ventilated place. It is a colorless liquid that smells strongly of butyric acid, formed by its reaction with the moisture in the air. It is used for the production of plastics, plasticizers, surfactants and textile auxiliaries. It is also used in food additives, flavorings, varnishes, perfumes, pharmaceuticals and disinfectants. It is used in the synthesis of butyrate ester widely used as perfumes and flavours.

Physical properties about Butyric anhydride are: (1)ACD/LogP: 1.879; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.78; (6)ACD/BCF (pH 7.4): 15.78; (7)ACD/KOC (pH 5.5): 250.72; (8)ACD/KOC (pH 7.4): 250.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 40.916 cm³; (15)Molar Volume: 161.191 cm³; (16)Polarizability: 16.22×10^-24cm³; (17)Surface Tension: 30.961 dyne/cm; (18)Density: 0.981 g/cm³; (19)Flash Point: 87.778 °C; (20)Enthalpy of Vaporization: 43.448 kJ/mol; (21)Boiling Point: 198.279 °C at 760 mmHg; (22)Vapour Pressure: 0.363 mmHg at 25 °C.

Uses of Butyric anhydride: it is used to produce other chemicals. For example, it can react with 2,5-dimethyl-furan to get 1-(2,5-dimethyl-[3]furyl)-butan-1-one. This reaction needs reagent BF₃·OEt₂. The reaction time is 45 min. The yield is 87 %.

Butyric anhydride can react with 2,5-dimethyl-furan to get 1-(2,5-dimethyl-[3]furyl)-butan-1-one.

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact and it reacts violently with water. It may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(=O)CCC)CCC
(2) InChI: InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
(3) InChIKey: YHASWHZGWUONAO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LC	inhalation	> 50mg/m³ (50mg/m³)		Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 4, Pg. 29, 1962.
mouse	LDLo	oral	1gm/kg (1000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) KIDNEY, URETER, AND BLADDER: OTHER CHANGES LIVER: OTHER CHANGES	Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 4, Pg. 29, 1962.
rat	LC	inhalation	> 50mg/m³ (50mg/m³)		Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 4, Pg. 29, 1962.
rat	LD50	oral	8790mg/kg (8790mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 321, 1986.

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Consensus Reports

Standards and Recommendations

Specification