CAS 2892-62-8|3,4-dibutoxycyclobut-3-ene-1,2-dione|squaric acid dibutyl ester|dibutoxycyclobut-3-ene-1,2-dione|3,4-Di-n-butoxy-3-cyclobutene-1,2-dione|Di-n-butyl squarate|Squaric acid di-n-butyl est...

Molecular Formula

C₁₂H₁₈O₄

Molecular Mass

226.26892

Exact Mass

226.12050906

InChI

InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3

InChIKey

XBRWELTXMQSEIN-UHFFFAOYSA-N

Canonic Smiles

CCCCOC1=C(C(=O)C1=O)OCCCC

Isomeric Smiles

O=C1C(=O)C(=C1OCCCC)OCCCC

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.637414

LogD (pH = 7.4)

2.637414

Log P

2.637414

Molar Refractivity

62.0448

Polarizability

23.422491

Polar Surface Area

52.6

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

65108

Synonyms

3,4-dibutoxycyclobut-3-ene-1,2-dione3,4-Di-n-butoxy-3-cyclobutene-1,2-dioneDi-n-butyl squarateSquaric acid di-n-butyl ester3,4-二-正-丁氧基-3-环丁烯-1,2-二酮

IUPAC Traditional name

squaric acid dibutyl ester

IUPAC name

dibutoxycyclobut-3-ene-1,2-dione

CAS Number

MDL Number

Beilstein Number

PubChem SID

Product Information

Purity

97%

98%

Safety Information

GHS Precautionary statements

P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Safety Statements

26-37

Risk Statements

36/38

TSCA Listed

否

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319

RTECS

GU1772066

Physical Property

Boiling Point

155-158°C/3mm

Density

1.047

Flash Point

>110°C(230°F)

Refractive Index

1.4950

No Data Available

Click here to submit data

No Data Available

Click here to submit data

暂无数据

点击上传数据

From Data Sources

• Reaction with alkyl- or aryllithium compounds results in ring opening to give the corresponding symmetrical 2,3-dibutoxy-1,4-diketones in high yield: Tetrahedron., 51, 12373 (1995).

Academic Data

PubChem

65108

Synonyms

3,4-dibutoxycyclobut-3-ene-1,2-dione3,4-Di-n-butoxy-3-cyclobutene-1,2-dioneDi-n-butyl squarateSquaric acid di-n-butyl ester3,4-二-正-丁氧基-3-环丁烯-1,2-二酮

IUPAC Traditional name

squaric acid dibutyl ester

IUPAC name

dibutoxycyclobut-3-ene-1,2-dione

CAS Number

MDL Number

Beilstein Number

PubChem SID

Product Information

Purity

97%

98%

Safety Information

GHS Precautionary statements

P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Safety Statements

26-37

Risk Statements

36/38

TSCA Listed

否

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319

RTECS

GU1772066

Physical Property

Boiling Point

155-158°C/3mm

Density

1.047

Flash Point

>110°C(230°F)

Refractive Index

1.4950

From Data Sources

• Reaction with alkyl- or aryllithium compounds results in ring opening to give the corresponding symmetrical 2,3-dibutoxy-1,4-diketones in high yield: Tetrahedron., 51, 12373 (1995).

Molecule

ID:84034