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Home> Encyclopedia > Hot Product Listed 2   > 2-Naphthaleneaceticacid, decahydro-4a-methyl-a,8-bis(methylene)-, (2R,4aR,8aS)-
34580-14-8 structure

2-Naphthaleneaceticacid, decahydro-4a-methyl-a,8-bis(methylene)-, (2R,4aR,8aS)-

Iupac Name:(E)-but-2-enedioic acid;10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one
CAS No.:34580-14-8
Molecular Weight:425.499
Molecular Formula:C22H42N4O (isomer)
Names and Identifiers
Synonyms

(2R,4aR,8aS)-Decahydro-4a-methyl-alpha,8-bis(methylene)-2-naphthaleneacetic acid 2-Naphthaleneacetic acid, decahydro-4a-methyl-a,8-bis(methylene)-, [2R-(2a,4aa,8ab)]- 2-Naphthaleneaceticacid, 1,2b,3,4,4a,5,6,7,8,8ab-decahydro-4aa-methyl-a,8-dimethylene- (7CI) beta-Costic acid Costic acid Costus acid Eudesma-4(14),11(13)-dien-12-oic acid (8CI)

Inchi
InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChkey
YNQQEYBLVYAWNX-WLHGVMLRSA-N
Canonical Smiles
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=CC(=O)O)C(=O)O
Isomers Smiles
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=C/C(=O)O)\C(=O)O
Properties
Density
1.691
Melting Point
191--195℃
Boiling Point
511.5°Cat760mmHg
Flash Point
205 °F
HS Code
2934999090
Safety and Handling
Risk Statements
R22
Safety Statements
S36
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:425.499g/mol
  • Molecular Formula:C22H42N4O
  • Compound Is Canonicalized:True
  • Exact Mass:425.13
  • Monoisotopic Mass:425.13
  • Complexity:595
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:123A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA8QAAABgAAAACRwAAAHgQACAAADATF2ASyCYMAAgiM AqDSCAADAIAkCBBIiBkIAMgIJDKglRCEMQAggAComYcYiMCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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