CAS 7424-54-6 3,5-Heptanedione (HCID 81923)

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Basic information

CAS: 7424-54-6
Standard SMILES: CCC(=O)CC(=O)CC
InChIKey: DGCTVLNZTFDPDJ-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Names & identifiers

Preferred name: 3,5-Heptanedione
IUPAC: heptane-3,5-dione
English name: 3,5-Heptanedione
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

3,5-Heptanedioneheptane-3,5-dione7424-54-6DipropionylmethaneQ3B558E3VYEINECS 231-054-5DTXSID1064669RefChem:487094DTXCID4047626InChI=1/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2HMFCD000151863,5-Heptandione

Show more names

AKOS MSC-0375(CH3CH2CO)2CH23,5-Heptanedione>3,5-Heptanedione 97%3,5-Heptanedione 5GR3,5-Heptanedione 25GR

UNII-Q3B558E3VY3,5-heptane dione3,5-Heptanedione, 97%A838072SCHEMBL93369SCHEMBL6110717SCHEMBL10911674SCHEMBL29192691

Database identifiers

CAS: 7424-54-6
PubChem CID: 81923
DTXSID: DTXSID1064669
UNII: Q3B558E3VY
EC Number: 231-054-5
Nikkaji: J37.601I

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 102

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP1.12

Physicochemical properties

Melting point: 26.25 °C · 26.25°C (estimate)
Boiling point: 175 · 175-177 °C/754 mmHg (lit.)
Density: 0.946 g/mL · 0.946 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.456(lit.)
Flash point: 135 °F · 135 °F
storage temp.: Inert atmosphere,Room Temperature
form: Liquid
pka: 9.63 · 9.63±0.10(Predicted)
color: Clear colorless to yellow
BRN: 635979 · 635979
InChI: 1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3
InChIKey: DGCTVLNZTFDPDJ-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (97.9%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
hs_code: 29141900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xi
safety_code: 23-24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3,5-Heptanedione: ACTIVE

Applications

UsesEnantioselective conjugate addition of 1,3-dicarbonyls to nitroolefins via nickel (II)-diamine catalysis.1

Uses3,5-Heptanedione has been used in:preparation of 3,5-diethylpyrazole hydrochlorideenantioselective conjugate addition of 1,3-dicarbonyls to nitroolefins via nickel(II)-diamine catalysis