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6-(Pentyloxy)naphthalene-2-carboxylic acid structure
6-(Pentyloxy)naphthalene-2-carboxylic acid structure

6-(Pentyloxy)naphthalene-2-carboxylic acid

Iupac Name:[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
CAS No.:72559-06-9
Molecular Weight:847.019
1. Names and Identifiers
1.1 Name
6-(Pentyloxy)naphthalene-2-carboxylic acid
1.2 Synonyms

194298-12-9 2-Naphthalenecarboxylic acid, 6-(pentyloxy)- 6-(PENTYLOXY)NAPHTHALENE-2-CARBOXYLIC ACID CTK0A0912 DTXSID70708526

1.3 CAS No.
72559-06-9
1.4 CID
135398743
1.5 Molecular Formula
C13H25NO4 (isomer)
1.6 Inchi
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
1.7 InChkey
ZWBTYMGEBZUQTK-PVLSIAFMSA-N
1.8 Canonical Smiles
CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C
1.9 Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C
2. 3D Conformer
3. Properties
3.1 Density
1.44±0.1 g/cm3(Predicted)
3.2 Melting Point
169-171°C
3.3 Refractive Index
1.623
4. Safety and Handling
4.1 Transport
OTH
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:847.019g/mol
  • Molecular Formula:C13H25NO4
  • Compound Is Canonicalized:True
  • Exact Mass:846.442
  • Monoisotopic Mass:846.442
  • Complexity:1870
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:206A^2
  • Heavy Atom Count:61
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAASIAAAA8QIAAAAAAAEABAAAAHgAQCAAADRzhmAYDDoPABgCo A6XyXAKCCAAkIAAIiAHsCNicNzaG9T+meWCl9BeMucf4//7u4AADCAAYAADAAAYQADAAAAAAAAAA AA==
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