AG002YFO

29461-14-1 | rel-(2S,4aS)-1,1,5,5-Tetramethylhexahydro-1H-2,4a-methanonaphthalen-8(2H)-one

AG002YFO

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CAS Number	29461-14-1
Catalog Number	AG002YFO(AGN-PC-0R52C5)
Chemical Name	rel-(2S,4aS)-1,1,5,5-Tetramethylhexahydro-1H-2,4a-methanonaphthalen-8(2H)-one
IUPAC Name	(3S,6S)-2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalen-10-one
InChI	InChI=1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3/t10-,12?,15-/m0/s1
InChI Key	VCOCESNMLNDPLX-BTXGZQJSSA-N
MDL Number	MFCD26940170
Molecular Formula	C15H24O
Molecular Weight	220.3505
SMILES	O=C1CCC([C@]23[C@H]1C(C)(C)[C@@H](C3)CC2)(C)C
Synonyms	Isolongifolone, Isolongifolanone, (2S,4aS)-1,1,5,5-Tetramethylhexahydro-1H-2,4a-methanonaphthalen-8(2H)-one, 29461-14-1, 41746-30-9, 29461-13-0, Isolongifolene ketone, Isolongifolanone, tech grade, SCHEMBL9911918, Isolongifolanone, Techincal grade, EINECS 245-890-3, AKOS016010150, AK115343, M583, AX8135152, 461I141, 2,2,7,7-Tetramethyltricyclo(6.2.1.0(1,6))-undecan-5-one, 2H-2,4a-Methanonaphthalen-8(5H)-one,hexahydro-1,1,5,5-tetramethyl-, (2R,4aR,8aS)-rel-, 2H-2,4a-Methanonaphthalen-8(5H)-one, hexahydro-1,1,5,5-tetramethyl-, (2alpha,4aalpha,8abeta)-, Isolongifolene ketone exo, UNII-5916QUE93V, C15H24O, 5916QUE93V, EINECS 249-648-8, EINECS 249-649-3, C15-H24-O, 23787-90-8, (2alpha,4aalpha,8alpha)-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one, (2alpha,4aalpha,8beta)-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one, 1,3,4,6,7,8a-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalen-8(5H)-one, 1,3,4,6,7,8a-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanophtalen-8(5H)-one + epimer, 2H-2,4a-Methanonaphthalen-8(5H)-one, 1,3,4,6,7,8a-hexahydro-1,1,5,5-tetramethyl-, 2H-2,4a-Methanonaphthalen-8(5H)-one, hexahydro-1,1,5,5-tetramethyl-, (2R,4aR,8aR)-rel-, (2.alpha.,4a.alpha.,8.beta.)-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene-8(5H)-one, (2a, 4aa, 8a)- hexahydro- 1, 1, 5, 5- tetramethyl- 2H- 2, 4a- methanonaphthalen- 8(5H)- one, (2a,4aa,8a) - hexahydro - 1,1,5,5 - tetramethyl - 2H - 2,4a - methanonaphthalen - 8(5H) - one, (2a,4aa,8b) - hexahydro - 1,1,5,5 - tetramethyl - 2H - 2,4a - methanonaphthalen - 8(5H) - one, 2H-2,4a-Methanonaphthalen-8(5H)-one, hexahydro-1,1,5,5-tetramethyl-, (2.alpha.,4a.alpha.,8.alpha.)-, 2H-2,4a-Methanonaphthalen-8(5H)-one, hexahydro-1,1,5,5-tetramethyl-, (2.alpha.,4a.alpha.,8.beta.)-,

Complexity	352
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	220.183g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	220.356g/mol
Monoisotopic Mass	220.183g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315-H317-H401-H411
Packing Group	Ⅲ
Precautionary statements	P261-P264-P272-P273-P280-P302+P352-P321-P332+P313-P333+P313-P362-P363-P391-P501
UN Code	UN 3082

Certificate of Analysis

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