2-methoxy-4-propylphenol

• ChemBase ID: 108506
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CCCc1ccc(O)c(OC)c1
• Canonical SMILES: CCCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
• InChIKey: PXIKRTCSSLJURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-propylphenol
• IUPAC Traditional name: phenol, 2-methoxy-4-propyl-
• Synonyms: 4-Propylguaiacol; Dihydroeugenol; 2-Methoxy-4-propylphenol; 2-METHOXY-4-PROPYLPHENOL; DIHYDROEUGENOL; 4-丙基愈创木酚; 二氢丁香酚; 2-甲氧基-4-丙基苯酚

Database IDs

• CAS Number: 2785-87-7
• EC Number: 220-499-0
• MDL Number: MFCD00037196
• PubChem SID: 162094597; 24901803
• PubChem CID: 17739
• FEMA ID: 3598
• Flavis Number: 4.049

CALCULATED PROPERTIES

• Acid pKa: 10.288998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.914561
• LogD (pH = 7.4): 2.914011
• Log P: 2.914568
• Molar Refractivity: 48.7453 cm^3
• Polarizability: 18.896242 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.038 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)
• Organoleptic: anise; apricot; clove; oily; spicy; floral; fishy; meaty; pepper; soapy; woody; wine-like

Safety Information

• RTECS: SL8050000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 24-38
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H315
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%
• Grade: FG; Kosher; NI
• Linear Formula: CH3OC6H3(CH2CH2CH3)OH

DETAILS

MP Biomedicals - 05213011

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05207626

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W359807

Biochem/physiol Actions
Odor at 1.0%
Taste at 10 ppm
Other Notes
Natural occurrence: Fish, pork, grape brandy, mate, rum, whiskey, tea and sherry.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum