3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate

• ChemBase ID: 157466
• Molecular Formular: C24H32O4
• Molecular Mass: 384.50848
• Monoisotopic Mass: 384.2300595
• SMILES: CCCCCCCCCCCCC1=C(C(=O)c2ccccc2C1=O)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3
• InChIKey: QDRXWCAVUNHOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate
• IUPAC Traditional name: acequinocyl
• Synonyms: 2-(Acetyloxy)-3-dodecyl-1,4-naphthalenedione; 3-Acetoxy-2-dodecyl-1,4-naphthoquinone; 3-Dodecyl-1,4-dihydro-1,4-dioxo-2-naphthyl acetate; Acequinocyl; 2-(乙酰氧基)-3-十二烷基-1,4-萘醌; 3-十二烷基-1,4-二氢-1,4-二氧代-2-乙酸萘酯; 3-乙酰氧基-2-十二烷基-1,4-萘醌; 灭螨醌

Database IDs

• CAS Number: 57960-19-7
• MDL Number: MFCD01938252
• Beilstein Number: 2016033
• PubChem SID: 162251603
• PubChem CID: 93315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.172292
• LogD (pH = 7.4): 6.172292
• Log P: 6.172292
• Molar Refractivity: 112.2702 cm^3
• Polarizability: 43.372124 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: QJ5375500
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C24H32O4

DETAILS

Sigma Aldrich - 32527

Legal Information
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