4-methylheptan-3-ol

• ChemBase ID: 111966
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(C)C(O)CC
• Canonical SMILES: CCCC(C(CC)O)C
• InChI: InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3
• InChIKey: BKQICAFAUMRYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylheptan-3-ol
• IUPAC Traditional name: 4-methylheptan-3-ol
• Synonyms: 4-Methyl-3-heptanol, mixture of isomers; 4-METHYL-3-HEPTANOL; Ethyl 2-pentyl carbinol; 2-Amyl ethyl carbinol; 4-Methyl-3-heptanol, erythro + threo; 4-甲基-3-庚醇，异构体混合物; 4-甲基-3-庚醇, 赤式 +苏式

Database IDs

• CAS Number: 14979-39-6
• EC Number: 239-058-9
• MDL Number: MFCD00004568
• Beilstein Number: 1733008
• PubChem SID: 162097255; 24896953
• PubChem CID: 26989

CALCULATED PROPERTIES

• Acid pKa: 18.82715
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5539608
• LogD (pH = 7.4): 2.5539608
• Log P: 2.5539608
• Molar Refractivity: 40.1503 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-99 °C/75 mmHg(lit.); 98-99°C/75mm
• Flash Point: 129.2 °F; 54 °C; 59°C(138°F)
• Density: 0.827 g/mL at 25 °C(lit.); 0.830
• Refractive Index: 1.4310; n20/D 1.43(lit.)

Safety Information

• RTECS: MJ4600000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥99%; 99%
• Linear Formula: CH3CH2CH2CH(CH3)CH(OH)C2H5

DETAILS

MP Biomedicals - 05221994

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M48309

Packaging
5 g in glass bottle