2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 102845
• Molecular Formular: C31H46O2
• Molecular Mass: 450.69574
• Monoisotopic Mass: 450.34978071
• SMILES: CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC1=C(C)C(=O)c2c(cccc2)C1=O)/C
• Canonical SMILES: CC(CCCC(CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
• InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
• InChIKey: MBWXNTAXLNYFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione; 2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: phytonadione; vitamin k1; vitamin k
• Synonyms: 2-Methyl-3-phytyl-1,4-naphthoquinone; 3-Phytylmenadione; Phylloquinone; VITAMIN K1; Vitamin K; 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-Naphthalenedione

Database IDs

• CAS Number: 84-80-0
• EC Number: 201-564-2
• MDL Number: MFCD00214063
• Beilstein Number: 2568816
• Merck Index: 147380
• PubChem SID: 162090649
• PubChem CID: 5280483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.696445
• LogD (pH = 7.4): 9.696445
• Log P: 9.696445
• Molar Refractivity: 142.9568 cm^3
• Polarizability: 55.337467 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -20°C; ca -20°C
• Boiling Point: ca 140°C/0.001m; ca 140°C/0.001m
• Flash Point: >110°C (230°F); >110°C(230°F)
• Density: 0.984
• Refractive Index: 1.5260

Safety Information

• Storage Condition: 2-8°C, Protect from light
• Storage Warning: Light Sensitive
• RTECS: QJ5800000
• TSCA Listed: 是

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02103283

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