3-Butylphthalide

Basic Information

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CAS Number

6066-49-5

Molecular Formula

C12H14O2

Molecular Weight

190.24 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

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Oil

Boiling Point

312.7℃ at 760 mmHg

Density

1.0527 (rough estimate)

Solubility

199.1 mg/L @ 25 °C (est)

Refractive Index

1.5197 (estimate)

SMILES

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O=C1OC(CCCC)C2=C1C=CC=C2

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChIKey

HJXMNVQARNZTEE-UHFFFAOYSA-N

LogP

3.088300000000001

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

212

Safety Information

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Storage Conditions

-20℃

Synonyms & References

English

Butylphthalide
3-Butyl-1(3H)-isobenzofuranone
3-n-Butylphathlide
3-Butylisobenzofuran-1(3H)-one
3-Butylphthalide
3-n-Butylphthalide
3-butyl-phthalid
3-butyl-1(3h)-isobenzofuranon
N-butylphthalide
1(3H)-Isobenzofuranone, 3-butyl-
Phthalide, 3-butyl-
FEMA No. 3334
3-butyl-3H-isobenzofuran-1-one
3-butyl-3H-2-benzofuran-1-one
HJXMNVQARNZTEE-UHFFFAOYSA-N
C12H14O2
(S)-3-Butyl-1(3H)-isobenzofuranone
AK114739
Butylphthalide [INN]
3-butyl phthalide
1(3H)-Isobenzofuranone, 3-butyl-, (R)-
(+/-)-butylpht
3-butylisobenzofuran-1(3H)-one
Phthalide, 3-butyl-,3-Butyl-1(3H)-isobenzofuranone,(±)-3-Butylphthalide,3-Butylphthalide,3-n-Butylph...

MDL Number

MFCD01704513

Customs Code

2932209090

FAQ

What is 3-Butylphthalide (CAS: 6066-49-5)?

3-Butylphthalide (CAS: 6066-49-5) is an organic compound with the chemical formula C11H12O2. It is a colorless liquid known for its sweet, herbaceous aroma and is derived from phthalic acid. This compound exhibits solubility in organic solvents and is commonly used in various industrial and research applications due to its chemical stability and reactivity.

What are the main uses of 3-Butylphthalide (CAS: 6066-49-5)?

3-Butylphthalide (CAS: 6066-49-5) is primarily used in the fragrance and flavor industry as a compound for creating synthetic aromas. It also serves as a precursor in pharmaceutical research, a reagent in organic synthesis, and is applied in the production of certain polymers. Additionally, it is utilized in food additives to enhance flavor profiles.

Is 3-Butylphthalide (CAS: 6066-49-5) safe?

3-Butylphthalide (CAS: 6066-49-5) is generally considered safe when handled properly and within regulatory limits. However, it should be treated with standard chemical safety precautions, such as avoiding inhalation and skin contact. While it is not classified as highly toxic, its safety depends on adherence to appropriate handling protocols and exposure levels.

How should 3-Butylphthalide (CAS: 6066-49-5) be stored?

3-Butylphthalide (CAS: 6066-49-5) should be stored in a cool, dry place away from light and moisture. It is best kept in airtight, sealed containers to maintain stability. Storage conditions should ensure temperatures below 25°C and humidity levels below 60% to prevent degradation. Avoid exposure to incompatible substances and ensure proper ventilation.