propan-2-yl hexadecanoate

• ChemBase ID: 110278
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(C)C
• InChI: InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
• InChIKey: XUGNVMKQXJXZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl hexadecanoate
• IUPAC Traditional name: isopropyl palmitate
• Synonyms: Isopropyl hexadecanoate; Isopropyl palmitate; ISOPROPYL PALMITATE; Hexadecanoicacid,1-methylethylester; Hexadecanoic acid isopropyl ester; Palmitic acid isopropyl ester; 十六酸异丙酯; 棕榈酸异丙酯

Database IDs

• CAS Number: 142-91-6
• EC Number: 205-571-1
• MDL Number: MFCD00008993
• Beilstein Number: 1786567
• PubChem SID: 162095889; 24901915; 24886949; 24857445
• PubChem CID: 8907
• CHEMBL: 139055
• Chemspider ID: 8567
• KEGG ID: D04632
• Unique Ingredient Identifier: 8CRQ2TH63M
• Wikipedia Title: Isopropyl_palmitate
• Flavis Number: 9.606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.17586
• LogD (pH = 7.4): 7.17586
• Log P: 7.17586
• Molar Refractivity: 91.0201 cm^3
• Polarizability: 36.50831 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 11-13 °C(lit.); 11-13°C; 13.5°C
• Boiling Point: 160°C/2mm
• Flash Point: 113 °C; 183°C(361°F); 235.4 °F
• Density: 0.852; 0.852 g/mL at 25 °C(lit.); 0.8525 g/cm^3
• Refractive Index: 1.4380; n20/D 1.438; n20/D 1.438(lit.)

Safety Information

• RTECS: RT4900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  0

  0
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CNR1(1268), CNR2(1269)rat ... Faah(29347)

Product Information

• Purity: ~90% (GC); ≥90%; 90%; tech. 85%
• Grade: certified reference material; technical; technical grade
• Packaging: pkg of 1 g
• Pharmacopeia Traceability: traceable to PhEur I0725000; traceable to USP 1350603
• Linear Formula: CH3(CH2)14COOCH(CH3)2

DETAILS

Sigma Aldrich - 291781

Packaging
1, 3 L in glass bottle

Sigma Aldrich - W515604

Packaging
1 kg in glass bottle
1 sample in glass bottle
9, 20 kg in poly drum

Sigma Aldrich - PHR1137

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.