7-Acetoxy-6-allyl-4,8-dimethylcoumarin

HCID 77611

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Basic information

CAS: 3993-45-1
Standard SMILES: C=CCc1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O
InChIKey: WPXKHUHUPSKNMM-UHFFFAOYSA-N
Molecular formula: C16H16O4
Average molar mass: 272.29 g/mol
Monoisotopic mass: 272.10485899

Names & identifiers

Preferred name: 7-Acetoxy-6-allyl-4,8-dimethylcoumarin
IUPAC: (4,8-dimethyl-2-oxo-6-prop-2-enylchromen-7-yl) acetate
English name: 7-(Acetyloxy)-4,8-dimethyl-6-(2-propenyl)-2H-1-benzopyran-2-one
Molecular formula: C16H16O4
Molecular weight: 272.3

Names & synonyms

3993-45-12H-1-Benzopyran-2-one, 7-(acetyloxy)-4,8-dimethyl-6-(2-propenyl)-V3D16DK5K4Coumarin, 6-allyl-7-hydroxy-4,8-dimethyl-, acetateNSC 60422NSC-604227-ACETOXY-6-ALLYL-4,8-DIMETHYLCOUMARINDTXSID80632562H-1-Benzopyran-2-one, 7-(acetyloxy)-4,8-dimethyl-6-(2-propen-1-yl)-UMBELLIFERONE, 6-ALLYL-4,8-DIMETHYL-, ACETATE7-(ACETYLOXY)-4,8-DIMETHYL-6-(2-PROPEN-1-YL)-2H-1-BENZOPYRAN-2-ONERefChem:545309

Show more names

WPXKHUHUPSKNMM-UHFFFAOYSA-N7-(Acetyloxy)-4,8-dimethyl-6-(2-propenyl)-2H-1-benzopyran-2-one

DTXCID0039693Coumarin, 6-allyl-7-hydroxy-4,8-dimethyl-, acetate (8CI)6-Allyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetateNSC604224,8-dimethyl-2-oxo-6-(prop-2-en-1-yl)-2H-chromen-7-yl acetateUNII-V3D16DK5K4Coumarin,8-dimethyl-, acetateSCHEMBL7824982

Database identifiers

CAS: 3993-45-1
PubChem CID: 77611
DTXSID

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 451

Physicochemical properties

FDA UNII: 3 D16DK5K4 · V3D16DK5K4
EPA Substance Registry System: 2 H-1-Benzopyran-2-one, · 2H-1-Benzopyran-2-one, 7-(acetyloxy)-4,8-dimethyl-6-(2-propenyl)- (3993-45-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
TSCA: TSCA listed

Safety & regulation

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

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2H-1-Benzopyran-2-one, 7-(acetyloxy)-4,8-dimethyl-6-(2-propen-1-yl)-: INACTIVE

Suppliers1 total

SIGMAALDRICH—

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Compound notes

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