2-ethylhexane-1,3-diol

• ChemBase ID: 145836
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: CCCC(C(CC)CO)O
• Canonical SMILES: CCCC(C(CO)CC)O
• InChI: InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
• InChIKey: RWLALWYNXFYRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexane-1,3-diol
• IUPAC Traditional name: 2-ethyl-1,3-hexanediol
• Synonyms: 2-Ethylhexane-1,3-diol; Ethylhexylene glycol; 2-Ethyl-1,3-hexanediol; 2-Ethylhexane-1,3-diol; 2-乙基己烷-1,3-二醇; 驱蚊醇; 2-乙基-1,3-己二醇

Database IDs

• CAS Number: 94-96-2
• EC Number: 202-377-9
• MDL Number: MFCD00004578
• Beilstein Number: 1735324
• PubChem SID: 24894489; 24899081; 162240038
• PubChem CID: 7211

CALCULATED PROPERTIES

• Acid pKa: 14.763235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.158839
• LogD (pH = 7.4): 1.158839
• Log P: 1.158839
• Molar Refractivity: 41.9802 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40 °C(lit.); -40°C
• Boiling Point: 241-249 °C(lit.); 241-249°C
• Flash Point: 120 °C; 248 °F
• Density: 0.933 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)
• Vapor Density: 5 (vs air)

Safety Information

• RTECS: MO2625000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 25-26-39-46
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H318; H318-H302-H312
• GHS Precautionary statements: P280I-P262-P301+P310-P305+P351+P338-P315-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: CH3CH2CH2CH(OH)CH(C2H5)CH2OH

DETAILS

Sigma Aldrich - E29125

Packaging
1 kg in glass bottle
500 g in glass bottle

Sigma Aldrich - 34339

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH