AG002WLB

28808-62-0 | 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-

AG002WLB

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CAS Number	28808-62-0
Catalog Number	AG002WLB(AGN-PC-0R4L2V)
Chemical Name	1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-
IUPAC Name	(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
InChI	InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
InChI Key	XYYAFLHHHZVPRN-GXTWGEPZSA-N
MDL Number	MFCD11101451
Molecular Formula	C14H16O3
Molecular Weight	232.2750
NSC Number	638730
SMILES	O1C=C(C=C1)C1OC(=O)C2=C(CCCC12C)C
Synonyms	fraxinellone, Fraxinellone, 28808-62-0, NSC638730, Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, AC1L3XSA, CHEMBL257170, SCHEMBL17503653, Fraxinellone, >=98% (HPLC), (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one, 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-, ZINC265490, MFCD11101451, AKOS021768192, MCULE-1709613186, MCULE-9931275371, NSC-638730, 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-, NCGC00385492-01, NCGC00385492-02, 4CN-0605, NCI60_012928, LS-109400, F1187, FT-0686613, X1140, A13918, 533F838, Q-100363, (3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one, (3S,3aR)-3-(3-furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 1(3H)-Isobenzofuranone,3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-, 1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)- (9CI), NCGC00385492-01_C14H16O3_(3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one, PHTHALIDE, C14H16O3, CID124039, ACN-035308, C14-H16-O3, C075391, Fraxinellone, 98%, from Dictamnus dasycarpus Turcz. - 5MG 5mg, 3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one,

Complexity	385
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	232.11g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	232.279g/mol
Monoisotopic Mass	232.11g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	39.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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