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Substance Name: Heptylparaben
RN: 1085-12-7
UNII: K2CIJ448IX
InChIKey: ZTJORNVITHUQJA-UHFFFAOYSA-N

Note

  • Phospholipid-based emulsion.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H20-O3

Molecular Weight

  • 236.309
 
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Names and Synonyms

Name of Substance

  • Heptylparaben

Synonyms

  • 4-10-00-00378 (Beilstein Handbook Reference)
  • Benzoic acid, 4-hydroxy-, heptyl ester
  • Benzoic acid, p-hydroxy-, heptyl ester
  • BRN 2726540
  • EINECS 214-115-0
  • Heptyl 4-hydroxybenzoate
  • Heptyl p-hydroxybenzoate
  • Heptyl paraben
  • Heptylparaben
  • n-Heptyl p-hydroxybenzoate
  • Nipaheptyl
  • NSC 309818
  • p-Hydroxybenzoic acid heptyl ester
  • p-Oxybenzoesaureheptylester
  • p-Oxybenzoesaureheptylester [German]
  • Staypro WS 7
  • UNII-K2CIJ448IX

Systematic Names

  • Benzoic acid, 4-hydroxy-, heptyl ester
  • Benzoic acid, p-hydroxy-, heptyl ester
  • Heptyl 4-hydroxybenzoate

Superlist Name

  • Heptyl p-hydroxybenzoate

Registry Numbers

CAS Registry Number

  • 1085-12-7

FDA UNII

  • K2CIJ448IX

System Generated Number

  • 0001085127

Structure Descriptors

InChI

1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

InChIKey

ZTJORNVITHUQJA-UHFFFAOYSA-N

Smiles

c1(C(OCCCCCCC)=O)ccc(O)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 4gm/kg (4000mg/kg) BEHAVIORAL: ANALGESIA

PERIPHERAL NERVE AND SENSATION: LOCAL ANESTHETIC
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 128, Pg. 135, 1960.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 4.83 (none)   EXP
Water Solubility 20 mg/L 30 EXP
Vapor Pressure 9.57E-06 mm Hg 25 EST
Henry's Law Constant 1.98E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.97E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.