heptane-2,3-dione

• ChemBase ID: 151104
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCCCC(=O)C(=O)C
• Canonical SMILES: CCCCC(=O)C(=O)C
• InChI: InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
• InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptane-2,3-dione
• IUPAC Traditional name: heptane-2,3-dione
• Synonyms: Acetyl valeryl; 2,3-Heptanedione; Acetylvaleryl; 乙酰戊酰; 2,3-庚二酮; 2,3-庚烷二酮

Database IDs

• CAS Number: 96-04-8
• EC Number: 202-472-5
• MDL Number: MFCD00036550
• Beilstein Number: 1700989
• PubChem SID: 162245262; 24901130
• PubChem CID: 60983
• FEMA ID: 2543
• Council of Europe Number: 2044
• Flavis Number: 7.064

CALCULATED PROPERTIES

• Acid pKa: 16.223671
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9851726
• LogD (pH = 7.4): 1.9851726
• Log P: 1.9851726
• Molar Refractivity: 35.3697 cm^3
• Polarizability: 13.774667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64 °C/18 mmHg(lit.); 64°C/18mm
• Flash Point: 105.8 °F; 40°C(104°F); 41 °C
• Density: 0.92 g/mL at 25 °C(lit.); 0.920
• Refractive Index: 1.4160; n20/D 1.415(lit.)
• Organoleptic: apple; berry; butter; cheese; oily; fruity; pineapple

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)
• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97+%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3(CH2)3COCOCH3

DETAILS

Sigma Aldrich - W254304

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum