AG0031M9

3089-55-2 | Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester

AG0031M9

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CAS Number	3089-55-2
Catalog Number	AG0031M9(AGN-PC-0JLQ3H)
Chemical Name	Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester
EC Number	221-431-2
IUPAC Name	6-O-benzyl 1-O-octyl hexanedioate
InChI	InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
InChI Key	DECACTMEFWAFRE-UHFFFAOYSA-N
MDL Number	MFCD00048940
Molecular Formula	C21H32O4
Molecular Weight	348.4764
SMILES	O=C(OCCCCCCCC)CCCCC(OCC1=CC=CC=C1)=O
UNII	MR5CLK3Y44
Synonyms	Benzyl octyl adipate, 3089-55-2, Hexanedioic acid, octyl phenylmethyl ester, UNII-MR5CLK3Y44, MR5CLK3Y44, AK-88573, Hexanedioic acid,1-octyl 6-(phenylmethyl) ester, Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester, benzyloctyladipat, EINECS 221-431-2, ACMC-209w0j, AC1L2R4H, SCHEMBL772826, AC1Q677Z, CTK4G6117, O6-benzyl O1-octyl hexanedioate, DTXSID20184896, DECACTMEFWAFRE-UHFFFAOYSA-N, 6-O-benzyl 1-O-octyl hexanedioate, AN-009, ANW-45761, MFCD00048940, AKOS015995024, ZINC100012653, VZ21604, KS-000001R8, O1-octyl O6-(phenylmethyl) hexanedioate, Adipic acid 1-octyl 6-phenylmethyl ester, DS-18487, 1-O-octyl 6-O-(phenylmethyl) hexanedioate, AX8227427, RT-000017, 4CH-011582, AM20040141, FT-0688403, ST24024667, W5312, A821230, hexanedioic acid O1-octyl ester O6-(phenylmethyl) ester, C21H32O4, CID76534, AR-1H9551, C21-H32-O4, 323-09-1,

Complexity	348
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	348.23g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	348.483g/mol
Monoisotopic Mass	348.23g/mol
Rotatable Bond Count	16
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.5

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

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