AG003R29

87-20-7 | Isopentyl 2-hydroxybenzoate

AG003R29

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CAS Number	87-20-7
Catalog Number	AG003R29(AGN-PC-0JK7SP)
Chemical Name	Isopentyl 2-hydroxybenzoate
EC Number	201-730-4
FEMA Number	2084
IUPAC Name	3-methylbutyl 2-hydroxybenzoate
InChI	InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
InChI Key	PMGCQNGBLMMXEW-UHFFFAOYSA-N
MDL Number	MFCD00020037
Molecular Formula	C12H16O3
Molecular Weight	208.2536
NSC Number	7952
SMILES	O=C(OCCC(C)C)C1=CC=CC=C1O
UNII	M25E4ZMR0N
Synonyms	isoamyl salicylate, Isoamyl salicylate, Isopentyl 2-Hydroxybenzoate, 87-20-7, Isopentyl salicylate, Isoamyl o-hydroxybenzoate, 3-Methylbutyl salicylate, 3-Methylbutyl 2-hydroxybenzoate, Salicylic acid, isopentyl ester, Benzoic acid, 2-hydroxy-, 3-methylbutyl ester, Isopentyl o-hydroxybenzoate, Isopentyl-2-hydroxyphenyl methanoate, Orchidee, Sanfoin, 3-Methylbutyl o-hydroxybenzoate, UNII-M25E4ZMR0N, NSC 7952, iso-amyl salicylate, Isoamyl salicylate (natural), FEMA No. 2084, Isoamylester kyseliny salicylove, EINECS 201-730-4, BRN 2580465, M25E4ZMR0N, Isoamylester kyseliny salicylove [Czech], 2-Hydroxybenzoic acid, 3-methylbutyl ester, AI3-00378, PMGCQNGBLMMXEW-UHFFFAOYSA-N, Benzoic acid, o-hydroxy, 3-methylbutyl ester, 34377-38-3, Tressane, Trefle, Trefol, isopentylsalicylat, AC1L1NHV, AC1Q1PGB, AC1Q66IV, Salicylic Acid Isoamyl Ester, KSC449A6R, SCHEMBL113328, WLN: QR BVO2Y1&1, CHEMBL2260718, DTXSID9041655, CTK3E9068, KS-00000GFS, NSC7952, ZINC394966, NSC-7952, ANW-41631, BBL027857, MFCD00020037, STL373056, AKOS015856348, MCULE-6578639049, RTR-031014, AJ-21471, AK-93449, AN-24112, CJ-03651, DS-17837, O522, ZB012484, Isoamyl salicylate, natural, >=98%, FCC, LS-144345, ST2407055, TR-031014, 4CH-017772, FT-0651888, S0012, W-104039, Salicylic acid isoamyl ester (contains 2-Methylbutyl salicylate), Isoamyl salicylate;3-Methylbutyl o-hydroxybenzoate; 3-Methylbutyl salicylate, isopentylsalicylat-, isoamyl 2-hydroxybenzoate, C12H16O3, CHIR 99021 trihydrochloride, CID6874, Benzoic acid, 3-methylbutyl ester, AR-1F4433, C12-H16-O3, 2-Hydroxybenzoic acid 3-methylbutly ester, 4-10-00-00153 (Beilstein Handbook Reference), Isoamyl salicylate, 99%, mixture - 100ML 100ml, 93435-21-3,

Complexity	201
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	208.11g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	208.257g/mol
Monoisotopic Mass	208.11g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.6

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number