Chemical identity

Benzonatate

CAS 104-31-4 · C30H53NO11

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-101126
PubChem CID7699
NameBenzonatate
CAS RN104-31-4
Molecular formulaC30H53NO11
Molecular weight603.7 g/mol
IUPAC name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
InChIKeyMAFMQEKGGFWBAB-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 7699
Two-dimensional chemical structure of Benzonatate, CAS 104-31-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChINot listed
Formula from structureC30H53NO11
Molecular weight from structure603.7 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Benzonatate with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Benzonatate, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C30H52N2O12
Candidate SMILES
CCCCN(N=O)c1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 104-31-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 104-31-4 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

  • Benzonatate
  • 104-31-4
  • Benzononatine
  • Tessalon
  • Benzonatatum
  • Benzonatato
  • Tessalon Perles
  • Zonatuss
  • 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate
  • DTXSID9022655
  • 2,5,8,11,14,17,20,23,26-Nonaoxaoctacosan-28-yl p-(butylamino)benzoate
  • nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate

Related records from the same parent family

No related records are linked by parent name.

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources