4-Methylumbelliferone butyrate

HCID 87247

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Basic information

CAS: 17695-46-4
Standard SMILES: CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N
Molecular formula: C14H14O4
Average molar mass: 246.26 g/mol
Monoisotopic mass: 246.08920892

Overview

4-methylumbelliferyl butyate is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It is functionally related to a 4-methylumbelliferone.

Names & identifiers

Preferred name: 4-Methylumbelliferone butyrate
IUPAC: (4-methyl-2-oxochromen-7-yl) butanoate
English name: 4-METHYLUMBELLIFERYL BUTYRATE
Molecular formula: C14H14O4
Molecular weight: 246.26

Names & synonyms

4-Methylumbelliferyl butyrate17695-46-4Butanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester4-Methylcoumarin-7-yl butyrate4-Methylumbelliferone butyrateTHY0NZ2Z72DTXSID0066246Butyric acid, ester with 7-hydroxy-4-methylcoumarin4-methylumbelliferone butanoateRefChem:5719064-MUBDTXCID3035632

Show more names

mu-bu4-MU-BUTYRATEforfluorescence,95+%4-methylumbelliferyl butyate4-methylonebutyric acidester4-METHYLCOUMARIN-7-YL-BUTYRATEMETHYLUMBELLIFERYL BUTYRATE, 4-4-Methylumbelliferyl butyrate, 95%+BUTYRIC ACID 4-METHYLUMBELLIFERYL ESTER

4-Methyl-2-oxo-2H-chromen-7-yl butyrateButyryl 4-methylumbelliferone(4-methyl-2-oxochromen-7-yl) butanoate4-methyl-2-oxo-2H-chromen-7-yl butanoate4-Methyl-2-oxo-2H-1-benzopyran-7-yl butyrateMFCD00038087UNII-THY0NZ2Z72Oprea1_700096

Database identifiers

CAS: 17695-46-4
PubChem CID: 87247
DTXSID: DTXSID0066246
ChEMBL: CHEMBL1601816
ChEBI: CHEBI:91120
UNII: THY0NZ2Z72
EC Number: 241-694-7
Nikkaji: J287.124F

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 372

Physicochemical properties

Melting point: 90 · 90-92 °C(lit.)
Boiling point: 393.4 · 393.4±37.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
solubility: DMF: soluble
form: Solid
color: White
BRN: 227973 · 227973
InChI: 1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3
InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N
SMILES: CCCC(=O)Oc1ccc2C(C)=CC(=O)Oc2c1
FDA UNII: 0 NZ2Z72 · THY0NZ2Z72
EPA Substance Registry System: 4 · Butanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester (17695-46-4)
UNSPSC Code: 12352204 · 12352204
NACRES: 32 · NA.32
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: T+
Risk Statements: 26 · 26/27/28
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
F: 8 · 8-10-21
TSCA: TSCA listed
HS Code: 29322090 · 29322090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

F: 8-10-21
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29322090
risk_code: 26/27/28
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T+
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester: ACTIVE

Applications

UsesFluorogenic substrate for butyrate esterase.

Uses4-Methylumbelliferyl Butyrate is suitable to use as a fluorogenic substrate for esterases/lipases, such as butyrate esterase.

Suppliers60 total

上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group.

Related reactions

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Compound notes

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