AG002NTH

23597-82-2 | Hexyl nicotinoate

AG002NTH

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CAS Number	23597-82-2
Catalog Number	AG002NTH(AGN-PC-0JLYI4)
Chemical Name	Hexyl nicotinoate
EC Number	245-767-4
IUPAC Name	hexyl pyridine-3-carboxylate
InChI	InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3
InChI Key	RVYGVBZGSFLJKH-UHFFFAOYSA-N
MDL Number	MFCD00023587
Molecular Formula	C12H17NO2
Molecular Weight	207.2689
NSC Number	72758
SMILES	O=C(OCCCCCC)C1=CN=CC=C1
UNII	BN07PB44IV
Synonyms	hexyl nicotinate, nicotinic acid hexyl ester, Hexyl nicotinate, 23597-82-2, Hexyl nicotinoate, 3-Pyridinecarboxylic acid, hexyl ester, Nicotherm, Nicotinic acid, hexyl ester, UNII-BN07PB44IV, n-Hexyl nicotinate, hexyl pyridine-3-carboxylate, Nicotinic acid n-hexyl ester, N-hexyl nicotinoate, BN07PB44IV, NCGC00160591-01, Hexyl nicotinate, 98%, Nicotinsaeure-n-hexylester, hexylnicotinate, EINECS 245-767-4, NSC 72758, Auxiliary substrate, 1a, AI3-15769, AC1L3JHL, ACMC-1CHV4, Nicotinic Acid Hexyl Ester, Hexyl 3-pyridinecarboxylate, DSSTox_CID_26245, DSSTox_RID_81472, NCIOpen2_003630, DSSTox_GSID_46245, SCHEMBL285214, Jsp004726, CHEMBL1474122, DTXSID3046245, BDBM92668, CTK4F1875, RVYGVBZGSFLJKH-UHFFFAOYSA-, RVYGVBZGSFLJKH-UHFFFAOYSA-N, KS-000016TC, NSC72758, ZINC1698697, Tox21_111920, ANW-25157, MFCD00023587, NSC-72758, 3-Pyridinecarboxylicacid, hexyl ester, AKOS015891857, MCULE-1433816742, NCGC00160591-02, AJ-30372, AN-17993, AS-15177, CJ-28532, O368, CAS-23597-82-2, TC-113902, FT-0735714, N0329, I02-2594, W-107393, InChI=1/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3, Hexylnicotinoate, Nicotinic acid,hexyl ester, C12H17NO2, CID90202, C12-H17-N-O2,

Complexity	183
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	207.126g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	207.273g/mol
Monoisotopic Mass	207.126g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	39.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

Lot Number