AG00353E

591-12-8 | 5-Methylfuran-2(3H)-one

AG00353E

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CAS Number	591-12-8
Catalog Number	AG00353E(AGN-PC-0JKA3A)
Chemical Name	5-Methylfuran-2(3H)-one
EC Number	209-701-8
InChI	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
InChI Key	QOTQFLOTGBBMEX-UHFFFAOYSA-N
MDL Number	MFCD00005375
Molecular Formula	C5H6O2
Molecular Weight	98.0999
NSC Number	654
SMILES	CC1=CCC(O1)=O
UNII	29CRF6L9C5
Synonyms	alpha-angelicalactone, angelica lactone, angelica lactone, (alpha)-isomer, angelica lactone, (beta)-isomer, alpha-Angelica lactone, 591-12-8, alpha-Angelicalactone, 5-Methyl-2(3H)-furanone, 5-Methylfuran-2(3H)-one, 2(3H)-FURANONE, 5-METHYL-, 4-Hydroxypent-3-enoic acid lactone, delta(2)-Angelica lactone, 5-methyl-3H-furan-2-one, 4-Hydroxy-3-pentenoic acid gamma-lactone, gamma-Methyl-beta,gamma-crotonolactone, .alpha.-Angelica lactone, NSC 654, UNII-29CRF6L9C5, alpha-Angelicalacton, delta(sup 2)-Angelica lactone, FEMA No. 3293, CCRIS 3594, EINECS 209-701-8, beta,gamma-Angelica lactone, .DELTA.2-Angelica lactone, BRN 0108394, .delta.(2)-Angelica lactone, AI3-04326, 29CRF6L9C5, NSC654, alpha(beta,gamma or delta2)-Angelica lactone, 3-Pentenoic acid, 4-hydroxy-, gamma-lactone, CHEBI:36433, .beta.,.gamma.-Angelica lactone, QOTQFLOTGBBMEX-UHFFFAOYSA-N, MFCD00005375, 4-Hydroxy-3-pentenoic acid .gamma.-lactone, W-105341, a-Angelic lactone, Angelicalactone, .alpha.-angelicalactone, PubChem16859, AC1L1XM1, DSSTox_CID_27693, DSSTox_GSID_47693, WLN: T5OV CHJ E1, 5-17-09-00120 (Beilstein Handbook Reference), 2(?H)-Furanone,5-methyl-, 2(3H)-Furanone,5-methyl-, alpha-Angelica lactone, 98%, CHEMBL478640, DTXSID7047693, CTK4B8488, NSC-654, 2-Oxo-5-methyl-2,3-dihydrofuran, alpha-Angelica lactone, 98%, FG, 3-Pentenoic acid, .gamma.-lactone, ZINC1596395, Tox21_303997, 7368AF, 4-Hydroxy-3-pentenoic acid ?-lactone, AKOS015866998, FCH1114784, LS-2827, MCULE-7236091694, NCGC00356975-01, AN-21533, BC205542, CAS-591-12-8, CC-23945, CJ-25607, PENTEN-3-OIC ACID, GAMMA-LACTONE, SC-16394, alpha-Angelica lactone, analytical standard, FT-0622066, .gamma.-Methyl-.beta.,.gamma.-crotonolactone, 3-Pentenoic acid, 4-hydroxy-, .gamma.-lactone, 591A128, A832164, C-30261, Penten-3-oic acid, 4-hydroxy-, .gamma.-lactone, I14-7192, .alpha.(.beta.,.gamma. or .DELTA.2)-Angelica lactone, InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H, 3-PENTENOIC ACID,4-HYDROXY,LACTONE ALPHA-ANGELICA-LACTONE, Angelica lactone, |A-Angelicalactone, -angelica lactone, a-Angelica lactone, 3-Penten-4-olide, C5H6O2, 4-hydroxy-3-pentenoic acid lactone, angelica lactone, (beta)-isomer, angelica lactone, (alpha)-isomer, 2,3-Dihydro-5-methyl-2-furanone, C5-H6-O2, CID11559, 5 - methylfuran - 2(3H) - one, ACN-050008, alpha-Angelicalactone, 97% - 10G 10g, 4-Hydroxy-3-pentenoic acid, gamma-lactone, A1090, C019257, 1333-38-6,

Complexity	124
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	98.037g/mol
Formal Charge	0
Heavy Atom Count	7
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	98.101g/mol
Monoisotopic Mass	98.037g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	3
Hazard statements	H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 1993

Certificate of Analysis

Lot Number