1-(3-methoxyphenyl)heptan-1-one

• ChemBase ID: 130608
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: CCCCCCC(=O)c1cccc(c1)OC
• Canonical SMILES: CCCCCCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C14H20O2/c1-3-4-5-6-10-14(15)12-8-7-9-13(11-12)16-2/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: FIRIFBOVXOXLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)heptan-1-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)heptan-1-one
• Synonyms: 1-(3-Methoxyphenyl)-1-heptanone; 1-(3-甲氧苯基)庚-1-酮; 3-庚酰苯甲醚; 1-(3-甲氧苯基)-1-庚酮

Database IDs

• CAS Number: 100863-37-4
• MDL Number: MFCD08276976
• PubChem SID: 162224886; 24883717
• PubChem CID: 14292928

CALCULATED PROPERTIES

• Acid pKa: 17.005606
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8520327
• LogD (pH = 7.4): 3.8520327
• Log P: 3.8520327
• Molar Refractivity: 65.9549 cm^3
• Polarizability: 25.795376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-144 °C/0.5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-51/53
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H411
• GHS Precautionary statements: P273-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 3082 9/PG 3

Product Information

• Purity: 97%

DETAILS

Sigma Aldrich - 649899

包装
10 g in glass bottle