CAS 3002-23-1 2,4-Heptanedione, 6-methyl- (HCID 76354)

Overview

6-Methylheptan-2,4-dione is a beta-diketone.

Names & identifiers

Preferred name: 2,4-Heptanedione, 6-methyl-
IUPAC: 6-methylheptane-2,4-dione
English name: 6-METHYL-2,4-HEPTANEDIONE
Molecular formula: C8H14O2
Molecular weight: 142.2

Names & synonyms

6-Methyl-2,4-heptanedione6-Methylheptane-2,4-dione3002-23-1Isovalerylacetone2,4-Heptanedione, 6-methyl-NSC 94NSC-94EINECS 221-093-6O97VUG08UBAI3-11696DTXSID50627686Methylheptane2,4dione

Show more names

NSC 46469NSC 42240NSC 42238AKOS MSC-03726-methyl-4-heptanedione

RefChem:4438912,4Heptanedione, 6methylDTXCID10381176-Methylheptan-2,4-dioneUNII-O97VUG08UBNSC94MFCD00008939AS-77990

Database identifiers

CAS: 3002-23-1
PubChem CID: 76354
DTXSID: DTXSID5062768
ChEBI: CHEBI:180305
UNII: O97VUG08UB
EC Number: 221-093-6
Nikkaji: J110.622H

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 25 °C · 25°C
Boiling point: 73 °C · 73 °C (18 mmHg)
Density: 0.92 g/mL · 0.92 g/mL at 25 °C (lit.)
refractive index: 1.455 · 1.455-1.4577
Flash point: 58 °C · 58 °C
storage temp.: 2 · 2-8°C
pka: 9.23 · 9.23±0.10(Predicted)
form: clear liquid
color: yellow
Specific Gravity: 0.92 · 0.92
Water Solubility: It is insoluble in water.
BRN: 1751122 · 1751122
InChI: 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)CC(C)=O
LogP: 1.642 · 1.642 (est)
CAS DataBase Reference: 3002 · 3002-23-1(CAS DataBase Reference)
FDA UNII: 97 VUG08UB · O97VUG08UB
EPA Substance Registry System: 2 · 2,4-Heptanedione, 6-methyl- (3002-23-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29141990 · 29141990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (93.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 2,4-Heptanedione, 6-methyl-

Status: Active Update: 02-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19720

2,4-Heptanedione, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Undecanone.

Hazard Classes and CategoriesFlam. Liq. 3 (93.9%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29141990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2,4-Heptanedione, 6-methyl-: ACTIVE

Applications

Uses6-Methylheptane-2,4-dione, is used as a multipurpose intermediate. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceutical industry