AG00ICY2

78418-01-6 | Benzoic acid, 2-hydroxy-5-(1-oxooctyl)-

AG00ICY2

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CAS Number	78418-01-6
Catalog Number	AG00ICY2(AGN-PC-0MUCK1)
Chemical Name	Benzoic acid, 2-hydroxy-5-(1-oxooctyl)-
EC Number	417-790-1
IUPAC Name	2-hydroxy-5-octanoylbenzoic acid
InChI	InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)
InChI Key	IXIGWKNBFPKCCD-UHFFFAOYSA-N
MDL Number	MFCD11846247
Molecular Formula	C15H20O4
Molecular Weight	264.3169
SMILES	OC1=C(C(=O)O)C=C(C=C1)C(CCCCCCC)=O
UNII	5F7PJF6AA4
Synonyms	2-hydroxy-5-octanoylbenzoic acid, beta-lipohydroxyacid, 78418-01-6, 2-hydroxy-5-octanoylbenzoic acid, 5-Octanoylsalicylic acid, 2-hydroxy-5-(1-oxooctyl)Benzoic acid, Benzoic acid, 2-hydroxy-5-(1-oxooctyl)-, 5-octanoyl salicylic acid, 5-n-octanoylsalicylic acid, SCHEMBL82454, KS-00000OVF, IXIGWKNBFPKCCD-UHFFFAOYSA-N, BCP13873, 9357AF, AKOS027382907, ZINC100032483, 2-hydroxy-5-(1-oxooctyl)- Benzoic acid, AK398857, Benzoic acid,2-hydroxy-5-(1-oxooctyl)-, DS-14508, FT-0762703, 418O016, Capryloyl salicylic acid, UNII-5F7PJF6AA4, CAPRYLOYLSALICYLICACID, 5F7PJF6AA4, 2-hydroxy-5-octanoyl-benzoic Acid, C15H20O4, CID9838158, EC 417-790-1, 2-Hydroxy-5-octanoyl-benzoic acid - 10MG 10mg,

Complexity	301
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	264.136g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	264.321g/mol
Monoisotopic Mass	264.136g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	74.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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