Chemical identity

Phytonadione Epoxide Impurity (Trans)/ Naphthalene-1,4-dione

CAS 52691-91-5 · C31H46O3

01Identity

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

Lazychem IDLC-25198
PubChem CID148595
NamePhytonadione Epoxide Impurity (Trans)/ Naphthalene-1,4-dione
CAS RN52691-91-5
Molecular formulaC31H46O3
Molecular weight466.7 g/mol
IUPAC name2-Methyl-3-((3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl)methyl)naphthalene-1,4-dione
InChIKeyXIKNTKPLCMKTSC-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 148595
Two-dimensional chemical structure of Phytonadione Epoxide Impurity (Trans)/ Naphthalene-1,4-dione, CAS 52691-91-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres4
Ring count3
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC1=C(C(=O)C2=CC=CC=C2C1=O)CC3C(O3)(C)CCCC(C)CCCC(C)CCCC(C)C
InChINot listed
Formula from structureC31H46O3
Molecular weight from structure466.7 g/mol

03Stereochemistry

The published structure contains 0 defined and 4 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres4Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

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 52691-91-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 52691-91-5 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

Phytonadione

View associated product family

Other names

  • Phytonadione Epoxide Impurity (Trans)
  • Naphthalene-1, 4-dione
  • 1,4-Naphthalenedione, 2-methyl-3-((3-methyl-3-(4,8,12-trimethyltridecyl)oxiranyl)methyl)-
  • 52691-91-5
  • 2-Methyl-3-((3-methyl-3-(4,8,12-trimethyltridecyl)oxiranyl)methyl)-1,4-naphthalenedione
  • RefChem:220970
  • 2-methyl-3-[[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methyl]naphthalene-1,4-dione
  • Vitamin K1 Impurity 167
  • DTXSID30967132
  • Phytomenadione/Vitamin K1 Impurity 87
  • Phytomenadione/Vitamin K1 Impurity 99
  • DB-240291

Related records from the same parent family

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