methyl 3-hydroxyhexanoate

• ChemBase ID: 150017
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CCCC(CC(=O)OC)O
• Canonical SMILES: CCCC(CC(=O)OC)O
• InChI: InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3
• InChIKey: ACCRBMDJCPPJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxyhexanoate
• IUPAC Traditional name: methyl 3-hydroxyhexanoate
• Synonyms: Methyl 3-hydroxyhexanoate; 3-羟基己酸甲酯

Database IDs

• CAS Number: 21188-58-9
• EC Number: 244-261-0
• MDL Number: MFCD00083583
• PubChem SID: 162244179; 24901750
• PubChem CID: 519845
• FEMA ID: 3508
• Council of Europe Number: 10812
• Flavis Number: 9.532

CALCULATED PROPERTIES

• Acid pKa: 15.000621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7259791
• LogD (pH = 7.4): 0.7259791
• Log P: 0.7259791
• Molar Refractivity: 37.3582 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 185 °F; 85 °C
• Density: 1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.43(lit.)
• Organoleptic: oily; fruity; wine-like; ethereal

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CH2CH2CH(OH)CH2CO2CH3

DETAILS

Sigma Aldrich - W350818

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum