Product Name

  • Name

    Diisobutyl phthalate

  • EINECS 201-553-2
  • CAS No. 84-69-5
  • Article Data13
  • CAS DataBase
  • Density 1.05 g/cm3
  • Solubility insoluble in water
  • Melting Point -64 °C
  • Formula C16H22O4
  • Boiling Point 295.3 °C at 760 mmHg
  • Molecular Weight 278.348
  • Flash Point 153.9 °C
  • Transport Information UN 3082 9/PG 3
  • Appearance oily colorless liquid with a slight ester odor
  • Safety 60-61-36/37
  • Risk Codes 50/53-63-62
  • Molecular Structure Molecular Structure of 84-69-5 (Diisobutyl phthalate)
  • Hazard Symbols HarmfulXn,DangerousN
  • Synonyms 1,2-Benzenedicarboxylicacid, bis(2-methylpropyl) ester (9CI);Phthalic acid, diisobutyl ester (6CI,7CI,8CI);1,2-Benzenedicarboxylic acid diisobutyl ester;2-Methylpropyl phthalate;Bis(2-methylpropyl) phthalate;Di(2-methylpropyl) phthalate;Di(isobutyl)1,2-benzenedicarboxylate;Di-iso-Butyl phthalate;Isobutyl phthalate;NSC 15316;Palatinol IC;Reomol DiBP;
  • PSA 52.60000
  • LogP 3.31220

Synthetic route

phthalic anhydride
85-44-9

phthalic anhydride

2-methyl-propan-1-ol
78-83-1

2-methyl-propan-1-ol

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

Conditions
ConditionsYield
Stage #1: phthalic anhydride; 2-methyl-propan-1-ol at 120 - 150℃; for 4h;
Stage #2: With calcium oxide at 20℃; for 1h; Reagent/catalyst;		99.5%
With sulfonated graphene In toluene at 112℃; for 4h;95%
With toluene at 130℃; Erhitzen des vom Toluol befreiten Reaktionsgemisches bis auf 190grad;
With sulfuric acid; toluene
With sulfuric acid at 135 - 140℃; for 8h; Large scale;
2-methyl-propan-1-ol
78-83-1

2-methyl-propan-1-ol

benzene-1,2-dicarboxylic acid
88-99-3

benzene-1,2-dicarboxylic acid

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

Conditions
ConditionsYield
With triflic acid on silica-encapsulated superparamagnetic iron oxide nanoparticles In neat (no solvent) at 90℃; for 1.5h; Catalytic behavior; Time; Reagent/catalyst; Flow reactor; Green chemistry;75%
2-methyl-propan-1-ol
78-83-1

2-methyl-propan-1-ol

Diethyl phthalate
84-66-2

Diethyl phthalate

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

Conditions
ConditionsYield
With sodium
C16H22O4(1-)

C16H22O4(1-)

A

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

B

CO2 anion radical

CO2 anion radical

Conditions
ConditionsYield
With carbon dioxide; tetrabutylammonium perchlorate In N,N-dimethyl-formamide at 25℃; Rate constant; electrochemical reduction;
phthalic anhydride
85-44-9

phthalic anhydride

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

2-methyl-propan-1-ol
78-83-1

2-methyl-propan-1-ol

A

(isobutyl)(2-ethylhexyl) phthalate

(isobutyl)(2-ethylhexyl) phthalate

B

Di(2-ethylhexyl)phthalate
117-81-7

Di(2-ethylhexyl)phthalate

C

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

Conditions
ConditionsYield
Stage #1: phthalic anhydride; 2-methyl-propan-1-ol at 130℃; for 1h;
Stage #2: 2-Ethylhexyl alcohol; 2-methyl-propan-1-ol; tin oxide at 220℃; under 150.015 Torr; for 7h; Product distribution / selectivity; Dean-Stark trap;
...Expand
phthalic anhydride
85-44-9

phthalic anhydride

isononanol
3452-97-9, 140237-84-9, 140237-85-0

isononanol

2-methyl-propan-1-ol
78-83-1

2-methyl-propan-1-ol

A

(isobutyl)(3,5,5-trimethylhexyl) phthalate

(isobutyl)(3,5,5-trimethylhexyl) phthalate

B

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

C

Di-isononyl phthalate
14103-61-8

Di-isononyl phthalate

Conditions
ConditionsYield
Stage #1: phthalic anhydride; 2-methyl-propan-1-ol at 130℃; for 1h;
Stage #2: isononanol; 2-methyl-propan-1-ol; tin oxide at 220℃; under 150.015 Torr; for 7h; Product distribution / selectivity; Dean-Stark trap;
...Expand
methyl 4-hydroxylbenzoate
99-76-3

methyl 4-hydroxylbenzoate

A

terephthalic acid
100-21-0

terephthalic acid

B

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

C

phenol
108-95-2

phenol

D

4-hydroxy-benzoic acid
99-96-7

4-hydroxy-benzoic acid

Conditions
ConditionsYield
With Ag nanoparticles (NPs) loaded AgBr mesoporous tungsten(VI) oxide composite In water at 20℃; Kinetics; Reagent/catalyst; UV-irradiation;
...Expand
dichloromethane
75-09-2

dichloromethane

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

titanium tetrachloride
7550-45-0

titanium tetrachloride

tetrachloro(di-iso-butyl o-phthalate)titanium(IV) dichloromethane
130928-30-2

tetrachloro(di-iso-butyl o-phthalate)titanium(IV) dichloromethane

Conditions
ConditionsYield
In hexane (N2); dropwise addn. of di-iso-butyl o-phthalate in n-hexane to TiCl4; stirring; filtn. after 1 h; washed with n-hexane; IR; (1)H NMR;95%
...Expand
1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

phtalic acid mono-iso-butyl ester
30833-53-5

phtalic acid mono-iso-butyl ester

Conditions
ConditionsYield
With potassium hydroxide In water; dimethyl sulfoxide at 0℃; for 10h; Solvent;77%
With water; potassium hydroxide In dimethyl sulfoxide at 0℃; for 10h; Solvent;77%
With Tris-HCl buffer; mouse hepatic microsomal esterase ES46.5K In acetone at 37℃; pH=8.0; Enzyme kinetics; Further Variations:; Reagents; Hydrolysis;
MgCl2. EtOH adduct

MgCl2. EtOH adduct

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

titanium tetrachloride
7550-45-0

titanium tetrachloride

Reaxys ID: 11558954

Reaxys ID: 11558954

Conditions
ConditionsYield
at 120℃; for 1.66667h;
...Expand
MgCl2. EtOH adduct containing water

MgCl2. EtOH adduct containing water

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

titanium tetrachloride
7550-45-0

titanium tetrachloride

Reaxys ID: 11558955

Reaxys ID: 11558955

Conditions
ConditionsYield
at 120℃; for 1.66667h;
...Expand
ethanol
64-17-5

ethanol

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

water
7732-18-5

water

titanium tetrachloride
7550-45-0

titanium tetrachloride

magnesium chloride
7786-30-3

magnesium chloride

Reaxys ID: 11382067

Reaxys ID: 11382067

Conditions
ConditionsYield
Stage #1: ethanol; water; magnesium chloride at 108℃; for 3h;
Stage #2: 1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester; titanium tetrachloride at 120℃; for 1.66667h;
...Expand
phthalic anhydride
85-44-9

phthalic anhydride

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

titanium tetrachloride
7550-45-0

titanium tetrachloride

magnesium chloride

magnesium chloride

solid catalyst component

solid catalyst component

Conditions
ConditionsYield
Stage #1: 2-Ethylhexyl alcohol; magnesium chloride In decane at 130℃; for 2h;
Stage #2: phthalic anhydride In decane at 130℃; for 1h;
Stage #3: 1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester; titanium tetrachloride more than 3 stages;
...Expand
1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

A

phtalic acid mono-iso-butyl ester
30833-53-5

phtalic acid mono-iso-butyl ester

B

benzene-1,2-dicarboxylic acid
88-99-3

benzene-1,2-dicarboxylic acid

Conditions
ConditionsYield
With recombinant Bacillus subtilis K91 carboxylesterase In methanol; aq. phosphate buffer at 45℃; for 2h; pH=7.5; Kinetics; Enzymatic reaction;
samarium citrate

samarium citrate

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

C6H5O7(3-)*Sm(3+)*2C16H22O4

C6H5O7(3-)*Sm(3+)*2C16H22O4

Conditions
ConditionsYield
In tetrahydrofuran Reflux;
1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
84-69-5

1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester

samarium lactate

samarium lactate

3C3H5O3(1-)*Sm(3+)*2C16H22O4

3C3H5O3(1-)*Sm(3+)*2C16H22O4

Conditions
ConditionsYield
In tetrahydrofuran Reflux;

Diisobutyl phthalate Consensus Reports

Reported in EPA TSCA Inventory.

Diisobutyl phthalate Specification

The IUPAC name of Diisobutyl phthalate is bis(2-methylpropyl) benzene-1,2-dicarboxylate. With the CAS registry number 84-69-5, it is also named as 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester. The product's categories are Functional Materials; Phthalates (Plasticizer); Plasticizer; Plasticizers; Polymer Additives; Polymer Science; C12 to C63; Carbonyl Compounds; Esters. Besides, it is oily colorless liquid with a slight ester odor, which should be stored in a cool, dark and well ventilated warehouse. It reacts with acids to liberate heat along with isobutyl alcohol and phthalic acid. In addition, its molecular formula is C16H22O4 and molecular weight is 278.34.

The other characteristics of this product can be summarized as: (1)EINECS: 201-553-2; (2)ACD/LogP: 4.46; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.46; (5)ACD/LogD (pH 7.4): 4.46; (6)ACD/BCF (pH 5.5): 1437.95; (7)ACD/BCF (pH 7.4): 1437.95; (8)ACD/KOC (pH 5.5): 6337.4; (9)ACD/KOC (pH 7.4): 6337.4; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 8; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 77.51 cm3; (15)Molar Volume: 265 cm3; (16)Surface Tension: 36.2 dyne/cm; (17)Density: 1.05 g/cm3; (18)Flash Point: 153.9 °C; (19)Melting point: -64 °C; (20)FreezingPoint: -50 °C; (21)Enthalpy of Vaporization: 53.5 kJ/mol; (22)Boiling Point: 295.3 °C at 760 mmHg; (23)Vapour Pressure: 0.00154 mmHg at 25 °C.

Preparation of Diisobutyl phthalate: this chemical can be prepared by the esterification of Phthalic anhydride and Isobutanol. This reaction is catalyzed by H2SO4.

Uses of Diisobutyl phthalate: this chemical is the lowest cost plasticizer for cellulose nitrate. And it can be used in nitro cellulose plastic, nail polish, explosive material, lacquer manufacturing.

When you are using this chemical, please be cautious about it as the following: it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.It is also risk of impaired fertility. And it is possible risk of harm to the unborn child. You should wear suitable protective clothing and gloves. Besides, this material and its container must be disposed of as hazardous waste. Please avoid release to the environment, and refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC(C)C)c1ccccc1C(=O)OCC(C)C
(2)InChI: InChI=1/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
(3)InChIKey: MGWAVDBGNNKXQV-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 10gm/kg (10000mg/kg)   EHP, Environmental Health Perspectives. Vol. 4, Pg. 3, 1973.
mouse LD50 intraperitoneal 3990mg/kg (3990mg/kg)   Journal of the Society of Cosmetic Chemists. Vol. 28, Pg. 667, 1977.
mouse LD50 oral 10gm/kg (10000mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION		 Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(12), Pg. 39, 1985.
mouse LD50 unreported 10500mg/kg (10500mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(7), Pg. 52, 1988.
rat LD50 intraperitoneal 3750uL/kg (3.75mL/kg)   Journal of Pharmaceutical Sciences. Vol. 61, Pg. 51, 1972.
rat LD50 oral 15gm/kg (15000mg/kg)   EHP, Environmental Health Perspectives. Vol. 3, Pg. 131, 1973.
rat LD50 unreported 20500mg/kg (20500mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(7), Pg. 52, 1988.

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