1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one

• ChemBase ID: 85642
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: [N+](=O)(c1c(c(c(c(c1C(C)(C)C)[N+](=O)[O-])C)C(=O)C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C
• InChI: InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
• InChIKey: WXCMHFPAUCOJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
• IUPAC Traditional name: musk ketone
• Synonyms: 2,6-DINITRO-3,5-DIMETHYL-4-ACETYL-tert-BUTYLBENZENE; 1-(4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone; 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone; Ketone Moschus; Musk ketone; 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one; Musk ketone; Ketone Moschus; Musk ketone solution; MUSK KETONE; 4-叔丁基-2,6-二甲基-3,5-二硝基苯乙酮; 酮麝香; 麝香酮; 麝香酮; 酮麝香; 麝香酮 溶液

Database IDs

• CAS Number: 81-14-1
• EC Number: 200-835-2; 201-328-9
• MDL Number: MFCD00024271
• Beilstein Number: 2062638
• PubChem SID: 24870095; 24881948; 24902093; 162072758
• PubChem CID: 6669

CALCULATED PROPERTIES

• Acid pKa: 15.833322
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9827607
• LogD (pH = 7.4): 3.9827607
• Log P: 3.9827607
• Molar Refractivity: 79.8585 cm^3
• Polarizability: 28.700218 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134°C; 134-137 °C; 135-139 °C(lit.)
• Flash Point: >168 °C; >334.4 °F; 2 °C; 35.6 °F

Safety Information

• RTECS: KM5775841
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 40-50/53
• Safety Statements: 16-36/37; 36/37-46-60-61
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H351-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P281-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (N)
• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Biological Source: from synthetic
• Origin: China origin
• Linear Formula: (CH3)3CC6(NO2)2(CH3)2COCH3
• Empirical Formula (Hill Notation): C14H18N2O5

DETAILS

MP Biomedicals - 05206445

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05210276

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W522902

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

Sigma Aldrich - 60720

Packaging
100 g in glass bottle