AG002Y84

29376-83-8 | 1-Tridecanol, 1-benzoate

AG002Y84

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CAS Number	29376-83-8
Catalog Number	AG002Y84(AGN-PC-0HKPBB)
Chemical Name	1-Tridecanol, 1-benzoate
IUPAC Name	benzoic acid;tridecan-1-ol
InChI	InChI=1S/C13H28O.C7H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;8-7(9)6-4-2-1-3-5-6/h14H,2-13H2,1H3;1-5H,(H,8,9)
InChI Key	TXIVTRMFEJXGFH-UHFFFAOYSA-N
MDL Number	MFCD29039089
Molecular Formula	C20H32O2
Molecular Weight	304.4669
SMILES	C(C1=CC=CC=C1)(=O)OCCCCCCCCCCCCC
Synonyms	29376-83-8, 1-Tridecanol, benzoate, SCHEMBL8857007, CTK0I4686, DTXSID90737595, Benzoic acid--tridecan-1-ol (1/1),

Complexity	195
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	322.251g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	322.489g/mol
Monoisotopic Mass	322.251g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	57.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code	\N

Certificate of Analysis

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