AG00396F

14901-07-6 | 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

AG00396F

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CAS Number	14901-07-6
Catalog Number	AG00396F(AGN-PC-00S3G5)
Chemical Name	4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
FEMA Number	2595
IUPAC Name	(E)-4-(2,6,6-trimethylcyclohexen-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/h7-8H,5-6,9H2,1-4H3/b8-7+
InChI Key	PSQYTAPXSHCGMF-BQYQJAHWSA-N
MDL Number	MFCD00001549
Molecular Formula	C13H20O
Molecular Weight	192.2973
RTECS Number	EN0350000
SMILES	CC1=C(C(CCC1)(C)C)C=CC(C)=O
UNII	A7NRR1HLH6
Synonyms	4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, beta-ionone, beta-ionone, (trans)-isomer, BETA-IONONE, 79-77-6, 14901-07-6, trans-beta-Ionone, (E)-beta-Ionone, 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one, (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one, .beta.-Ionone, (E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one, ss-Ionone, UNII-A7NRR1HLH6, beta-E-Ionone, beta-Cyclocitrylideneacetone, MFCD00001549, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, NSC 402758, 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, CCRIS 6249, 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-, IONONE, BETA, EINECS 238-969-9, A7NRR1HLH6, .beta.-Cyclocitrylideneacetone, 8013-90-9, beta-Jonone, CHEBI:32325, .beta.-Ionene, PSQYTAPXSHCGMF-BQYQJAHWSA-N, NSC46137, Ionone, .beta.-, (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one, 4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one, (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-, DSSTox_CID_1769, DSSTox_RID_76315, DSSTox_GSID_21769, W-104258, beta-Ionone, 96%, synthetic, CAS-79-77-6, WLN: L6UTJ A1U1V1 B1 F1 F1, 4-(2,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one, 3-Buten-2-one,6,6-trimethyl-1-cyclohexen-1-yl)-, 4-(2,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, 4-(2,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one, (3E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one, 4-[2,6,6-Trimethyl-1-cyclohexen-1-yl]-3-buten-2-one, [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one, beta ionone, beta-Ionon, beta -E-ionone, Nat. Beta Ionone, Trans-beta -ionone, EINECS 288-959-3, (E)-beta -ionone, trans-.beta.-Ionone, beta-Ionone, 96%, AC1LCVGO, beta-Ionone, synthetic, (3E)-BETA-IONONE, 9-apo-beta-caroten-9-one, EC 201-224-3, EC 238-969-9, 5,7-Megastigmadien-9-one, AC1Q1JB4, .beta.-Ionone isomer # 1, .beta.-Ionone isomer # 2, SCHEMBL23953, 2-07-00-00140 (Beilstein Handbook Reference), US9144538, beta-Ionone, CHEMBL559945, Jsp002814, beta-Ionone, analytical standard, DTXSID4021769, US9138393, ?-Ionone, FEMA 2595, HSDB 8269, BDBM181139, 4-(2,6,6-Trimethyl-1(or 2)-cyclohexen-1-yl)-3-buten-2-one, BB_NC-00321, ZINC3881456, Tox21_201454, Tox21_302862, BBL009828, LS-871, NSC-46137, NSC402758, SBB017514, STK801279, beta-Ionone, natural, >=85%, FG, AKOS000121023, FCH2253011, FCH4510490, NSC-402758, RTR-006010, beta-Ionone, purum, >=95.0% (GC), NCGC00248145-01, NCGC00248145-02, NCGC00256534-01, NCGC00259005-01, 85949-43-5, AJ-46632, AK116682, AK155870, AM806748, AN-19278, BBV-75856003, beta-Ionone, natural (US), >=85%, FG, TR-006010, 4CH-024696, ST24035055, ST50306954, C12287, Z-1830, beta-Ionone, predominantly trans, >=97%, FCC, FG, J-008542, 4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one, I14-13931, I14-18323, 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one, F0451-1336, (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)-but-3-en-2-one, (E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one, 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one, UNII-QP734LIN1K component PSQYTAPXSHCGMF-BQYQJAHWSA-N, (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one|, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-(E)-3-Buten-2-one, (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl) but-3-en-2-one, 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E), 4-(2,6,6-Ey(1/4)x>>u-1->>.(1/4) masculineI(c)>>u)-3- paragraph sign inverted exclamation markI(c)-2-I feminine, InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7, Irisone, Iraldeine, beta-lonone, a-ionone, b-ionone, -beta-Ionone, |A-ionone, IONONE, beta-Ionone (trans), beta-lonone (natural), (E)-.beta.-Ionone, Ionone (mixed isomers), Lonone (mixed isomers), ?-IONONE, UNII-QP734LIN1K, FEMA No. 2595, CCRIS 4289, beta-ionone, (trans)-isomer, C13H20O, EINECS 201-224-3, BRN 1909544, EINECS 232-396-8, C13-H20-O, CID638014, ZINC03881456, AI3-25073, beta-Ionone, 96% - 100G 100g, beta-Lonone, 96% - 100G 100g, C008157, trans-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, (E)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-on, 4-[2,6,6-trimethyl-1(or 2)-cyclohexen-1-yl]-3-buten-2-one, Copaiba extract (resinoid) (South American spp. of Copaifera L.), (E)-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE, (E) - 4 - (2,6,6 - trimethyl - 1 - cyclohexen - 1 - yl) - 3 - buten - 2 - one, 4 - (2,6,6 - trimethylcyclohex - 1 - ene - 1 - yl) - but - 3 - ene - 2 - one,

Complexity	292
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	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315
Packing Group	Ⅲ
Precautionary statements	P280
UN Code	UN 3082

Certificate of Analysis

Lot Number