2-ethylhexyl nitrate

• ChemBase ID: 146474
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: CCCCC(CC)CO[N+](=O)[O-]
• Canonical SMILES: CCCCC(CO[N+](=O)[O-])CC
• InChI: InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
• InChIKey: NKRVGWFEFKCZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl nitrate
• IUPAC Traditional name: 2-ethylhexyl nitrate
• Synonyms: 2-Ethylhexyl nitrate; 2-乙基己基硝酸酯

Database IDs

• CAS Number: 27247-96-7
• EC Number: 248-363-6
• MDL Number: MFCD00011582
• PubChem SID: 162240670; 24857676
• PubChem CID: 62823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4289522
• LogD (pH = 7.4): 3.4289522
• Log P: 3.4289522
• Molar Refractivity: 47.1035 cm^3
• Polarizability: 18.096067 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 0.963 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• RTECS: QU7925000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3139
• German water hazard class: 2
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 20/21/22-44-51/53-66
• Safety Statements: 15-24/25-36/37/39-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3139 5.1/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking., Risk of explosion if heated under confinement.

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3CH(C2H5)CH2ONO2

DETAILS

Sigma Aldrich - 293784

Packaging
1, 2.5 L in glass bottle