AG000WIX

127-41-3 | 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-

AG000WIX

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CAS Number	127-41-3
Catalog Number	AG000WIX(AGN-PC-0O0TPE)
Chemical Name	3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
FEMA Number	2594
IUPAC Name	(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
InChI	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
InChI Key	UZFLPKAIBPNNCA-BQYQJAHWSA-N
MDL Number	MFCD00001565
Molecular Formula	C13H20O
Molecular Weight	192.2973
NSC Number	34560
SMILES	CC=1C(C(CCC1)(C)C)/C=C/C(C)=O
Synonyms	alpha-ionone, alpha-ionone, (+)-iosmer, alpha-ionone, (E)-(+-)-isomer, alpha-ionone, (E)-isomer, ALPHA-IONONE, 127-41-3, Iraldeine, (E)-alpha-Ionone, Irisone, alpha-Ionon, trans-alpha-Ionone, alpha-(E)-ionone, alpha-Ionone (natural), beta-lonone, Ionone, alpha-, alpha-Cyclocitrylideneacetone, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-, Cyclocitrylideneacetone, alpha-, FEMA No. 2594, (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, alpha-Ionone Bri FCC, beta-lonone (natural), Lonone (mixed isomers), EINECS 204-841-6, EINECS 250-293-6, MFCD00001565, 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, 6901-97-9, (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, CHEBI:32319, UZFLPKAIBPNNCA-BQYQJAHWSA-N, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-, NSC34560, EINECS 232-396-8, 31798-12-6, W-108383, Copaiba extract (resinoid) (South American spp. of Copaifera L.), (E)-(1)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (+-)-trans-alpha-Ionone, alpha-Jonone, AK106187, Nat. Alpha Ionone, EINECS 230-010-2, EINECS 238-362-9, EINECS 250-812-6, NSC 34560, AC1NQZHN, IONONE, ALPHA, AI3-16056, alpha-Ionone, >=90%, 4,7-Megastigmadien-9-one, AC1Q1J9N, DSSTox_CID_15160, DSSTox_RID_79242, DSSTox_GSID_35160, SCHEMBL112670, .alpha.-Cyclocitrylideneacetone, CHEMBL472877, (E)-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE, DTXSID0035160, alpha-Ionone, natural, >=86%, HSDB 8268, alpha-Ionone, analytical standard, (-)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, Tox21_301173, (S-(E))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, alpha-Ionone, technical grade, 90%, NSC-34560, AKOS000120391, AKOS016843502, DS-3418, FCH2251695, FCH4510504, LS-2372, RTR-003944, alpha-Ionone, technical, >=90% (GC), NCGC00164008-01, NCGC00164008-02, NCGC00255071-01, BBV-76025255, CAS-127-41-3, LS-84164, I0076, ST51038598, C12286, 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-one, I14-11279, I14-18012, (3E)-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one, (e)-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one, (?)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-on, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-(.+/-.)-, IONONE, -ionone, .alpha.-Ionone, BETA-IONONE, alpha-ionone, (E)-isomer, UNII-QP734LIN1K, alpha-ionone, (+)-iosmer, UNII-I9V075M61R, FEMA No. 2595, QP734LIN1K, C13H20O, alpha-ionone, (E)-(+-)-isomer, I9V075M61R, C13-H20-O, CID5282108, alpha-Lonone, 92% - 100G 100g, C011879, 3-Buten-2-one,6,6-trimethyl-2-cyclohexen-1-yl)-, 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one, 8013-90-9, (E)-(+-)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, [S-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, 3-buten-2-ona, 4-(2,6,6-trimetil-2-ciclohexen-1-il)-, (3e)-, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (-)-, 14398-36-8, 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (S-(E))-, 4 - (2,6,6 - trimethylcyclohex - 2 - ene - 1 - yl) - but - 3 - ene - 2 - one, 30685-95-1,

Complexity	282
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	192.151g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	192.302g/mol
Monoisotopic Mass	192.151g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number