4-Heptanone
ALDRICH/101745 - 98%
Synonym: Butyrone; Dipropyl ketone
CAS Number: 123-19-3
Empirical Formula (Hill Notation): C7H14O
Molecular Weight: 114.19
EC Number: 204-608-9
MDL Number: MFCD00009403
Linear Formula: (CH3CH2CH2)2CO
Product Type: Chemical
| assay | 98% |
| bp | 145 °C (lit.) |
| density | 0.817 g/mL at 25 °C (lit.) |
| InChI | 1S/C7H14O/c1-3-5-7(8)6-4- |
| InChI key | HCFAJYNVAYBARA-UHFFFAOYSA |
| mp | −33 °C (lit.) |
| Quality Level | 100  |
| refractive index | n |
| SMILES string | CCCC(=O)CCC |
| solubility | alcohol: soluble |
| diethyl ether: soluble | |
| H2O: insoluble | |
| vapor density | 3.93 (vs air) |
| vapor pressure | 5.2 mmHg ( 20 °C) |
| Application: | 4-Heptanone was used in the quantitative analysis of 4-Heptanone in urine samples by gas chromatography-mass spectrometry. 4-Heptanone was used to evaluate the enantioselectivity and catalytic ability of the 4-hydroxyacetophenone monooxygenase from Pseudomonas fluorescens ACB. |
| Biochem/physiol Actions: | 4-Heptanone is the major β-oxidation metabolite of di (2-ethylhexyl) phthalate (plasticizer used in plyvinyl chloride products) in humans. |
| General description: | 4-Heptanone is a volatile constituent of human urine. |
| Packaging: | 5, 100, 500 mL in glass bottle |
| Symbol |   GHS02, GHS07 |
| Signal word | Warning |
| Hazard statements | H226-H332 |
| Hazard Codes | Xn |
| Risk Statements | 10-20 |
| Safety Statements | 24/25 |
| RIDADR | UN 2710 3 / PGIII |
| WGK Germany | 2 |
| Flash Point(F) | 120.2 °F |
| Flash Point(C) | 49 °C |
| Purity | 98% |
| bp | 145 °C (lit.) |
| mp | −33 °C (lit.) |
| Density | 0.817 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| UNSPSC | 12352100 |