2-methoxy-4-(prop-1-en-1-yl)phenyl acetate

• ChemBase ID: 110525
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: COc1cc(/C=C/C)ccc1OC(=O)C
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3
• InChIKey: IUSBVFZKQJGVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(prop-1-en-1-yl)phenyl acetate
• IUPAC Traditional name: 2-methoxy-4-(prop-1-en-1-yl)phenyl acetate
• Synonyms: Isoeugenyl acetate; ACETOISOEUGENOL; 乙酸异丁香酚酯

Database IDs

• CAS Number: 93-29-8
• EC Number: 202-236-1
• MDL Number: MFCD00026984
• PubChem SID: 162095964; 24901118
• PubChem CID: 876160
• FEMA ID: 2470
• Council of Europe Number: 220
• Flavis Number: 9.03

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5461726
• LogD (pH = 7.4): 2.5461726
• Log P: 2.5461726
• Molar Refractivity: 59.0134 cm^3
• Polarizability: 22.626087 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81 °C(lit.)
• Organoleptic: carnation; rose; spicy

Safety Information

• RTECS: SL7940000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C12H14O3

DETAILS

MP Biomedicals - 05215398

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W247006

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum