triacontan-1-ol

• ChemBase ID: 129968
• Molecular Formular: C30H62O
• Molecular Mass: 438.81268
• Monoisotopic Mass: 438.4800666
• SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3
• InChIKey: REZQBEBOWJAQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triacontan-1-ol
• IUPAC Traditional name: triacontanol
• Synonyms: Miraculan; NSC 402492; NSC 405588; Nutron; Prosopol; Tomatex; Triacontyl Alcohol; 1-Triacontanol; 1-Triacontanol; 1-Hydroxytriacontane; 1-Triacontanol; n-Triacontanol; Melissyl alcohol; Myricyl alcohol; Triacontanol; 蜂花醇; 三十烷醇; 1-羟基三十烷

Database IDs

• CAS Number: 593-50-0
• EC Number: 209-794-5
• MDL Number: MFCD00002963
• Beilstein Number: 1711965
• PubChem SID: 162224254; 24900168; 24854271
• PubChem CID: 68972
• CHEBI ID: 28409
• CHEMBL: 1079147
• Chemspider ID: 62194
• Unique Ingredient Identifier: 767RD0E90B
• Wikipedia Title: Triacontanol

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 12.364107
• LogD (pH = 7.4): 12.364107
• Log P: 12.364107
• Molar Refractivity: 141.7609 cm^3
• Polarizability: 56.716373 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Benzene; Ether; Insoluble in water
• Apperance: White Solid
• Melting Point: 81-82°C; 86-87 °C; 86-87 °C(lit.); 87 °C
• Density: 0.777 g/mol at 95 °C

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); ≥98% (capillary GC); 96%
• Linear Formula: CH3(CH2)28CH2OH

DETAILS

Sigma Aldrich - 90275

Other Notes
A naturally occurring plant growth regulator1.

Toronto Research Chemicals - T767050

It was reported to be a new naturally occurring plant-growth regulator. Present in plant cuticle waxes and in beeswax as the palmitate.

REFERENCES

• Farag, R., et al.: J. Food Prot., 52, 665 (1989)
• Cuvelier, M., et al.: J. Agric. Food Chem., 42, 665 (1989)
• Huang, M., et al.: Cancer Res., 54, 701 (1989)
• Offord, E., et al.: Carcinogenesis, 16, 2057 (1989)