3-Methylbutyl pentyl phthalate

Basic Information

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CAS Number

776297-69-9

Molecular Formula

C18H26O4

Molecular Weight

306.4 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

SMILES

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CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C

InChI

InChI=1S/C18H26O4/c1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3

InChIKey

MCXWUHMDAJQKBI-UHFFFAOYSA-N

LogP

4.236500000000004

Topological Polar Surface Area

52.60000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

338

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

SCHEMBL19667982
MCXWUHMDAJQKBI-UHFFFAOYSA-N
1,2-Benzenedicarboxylic acid, 1-(3-methylbutyl) 2-pentyl ester; 1,2-Benzenedicarboxylic acid, 3-methylbutyl pentyl ester (9CI); 1-(3-Methylbutyl) 2-pentyl 1,2-benzenedicarboxylate; n-Pentyl-isopentylphthalate; Isopentyl pentyl phthalate; Phthalic acid, n-pentyl-isopentyl ester
n-pentyl isopentyl phthalate
1,2-Benzenedicarboxylic Acid-d4 3-Methylbutyl Pentyl Ester
1,2-Benzenedicarboxylic Acid-d4 1-(3-Methylbutyl) 2-pentyl Ester
AS-19170
MFCD11114532
n-Pentyl iso-pentyl phthalate (n-Pentyl 3-methlybutyl phthalate)
Isopentylpentylphthalate
Phthalic acid, 3-methylbutyl pentyl ester
AKOS025402564
Isopentyl pentyl phthalate, 97%
A865185
FT-0670479
2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate
Isopentyl pentyl phthalate
s10363
Isopentyl pentan-2-yl phthalate
776297-69-9 (unlabeled)
AMY28084
776297-69-9
CS-W022765
Phthalic acid, n-pentyl-isopentyl ester
3-Methylbutyl pentyl phthalate
Is0o5pentyl pentyl phthalate
n-Pentyl iso-pentyl phthalate (n-Pentyl 3-methlybutyl phthalate)neat
AK162152
AB0031774
X4978
ST24047438

MDL Number

MFCD11114532

FAQ

What are the physical and chemical properties of 3-Methylbutyl pentyl phthalate (CAS: 776297-69-9)?

3-Methylbutyl pentyl phthalate (CAS: 776297-69-9) is a clear, colorless liquid with a molecular weight of approximately 296.43 g/mol. It has a high solubility in organic solvents like acetone, toluene, and chloroform. Chemically, it is relatively stable but can react with strong bases. It has a melting point of around -30°C and a boiling point of about 260°C. Due to its chemical structure, it exhibits moderate reactivity in esterification reactions.

How is 3-Methylbutyl pentyl phthalate (CAS: 776297-69-9) typically synthesized?

3-Methylbutyl pentyl phthalate (CAS: 776297-69-9) is usually synthesized through a esterification reaction involving phthalic anhydride and a mixture of 3-methylbutyl alcohol and pentanol. Commonly used catalysts include sulfuric acid or tetra-n-butylammonium hydrogen sulfate. The reaction is carried out at elevated temperatures (around 100°C) under mild pressure conditions, leading to high yield and selectivity.

What industries use 3-Methylbutyl pentyl phthalate (CAS: 776297-69-9)?

3-Methylbutyl pentyl phthalate (CAS: 776297-69-9) is utilized in various industries, including pharmaceuticals for solubilizing poorly soluble drugs, polymers for enhancing plastic properties, and as a fragrance and flavoring agent. It also finds application in the formulation of adhesives, sealants, and coatings due to its solvating and plasticizing properties.

What precautions should be taken when handling 3-Methylbutyl pentyl phthalate (CAS: 776297-69-9)?

When handling 3-Methylbutyl pentyl phthalate (CAS: 776297-69-9), it is essential to wear appropriate personal protective equipment (PPE), including safety goggles, gloves, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to prevent inhalation of vapors. Spills should be immediately contained and cleaned up using appropriate absorbent materials. Refer to the Safety Data Sheet (SDS) for specific handling and disposal instructions. Storage should be at room temperature away from heat sources and incompatible materials.