CAS 1755-15-3 1,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl- (HCID 519448)

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Basic information

CAS: 1755-15-3
Standard SMILES: CC(=O)C1C(=O)CC(C)(C)CC1=O
InChIKey: ITSKWKZDPHAQNK-UHFFFAOYSA-N
Molecular formula: C10H14O3
Average molar mass: 182.22 g/mol
Monoisotopic mass: 182.0942943

Names & identifiers

Preferred name: 1,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl-
IUPAC: 2-acetyl-5,5-dimethylcyclohexane-1,3-dione
English name: 2-ACETYLDIMEDONE
Molecular formula: C10H14O3
Molecular weight: 182.22

Names & synonyms

1755-15-31,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl-RefChem:414176626-974-22-acetyl-5,5-dimethylcyclohexane-1,3-dione2-Acetyldimedone2-Acetyl-5,5-dimethyl-1,3-cyclohexanedioneMFCD004676632-acetyl-5,5-dimethyl-cyclohexane-1,3-dioneDTXSID50334029AKOS0017523561-acetyl-4,4-dimethyl-2,6-dioxocyclohexane

Show more names

DDEDDE-OH2-Acetyldimdone2-Acetyldimedone, Dde2-Acetyl-5,5-dimethyl-1,3-cyclohexadion2-ACETYL-5,5-DIMETHYL-CYCLOHEXAN-1,3-DIONE

CS-0198991N12047Cyclohexane-1,3-dione, 2-acetyl-5,5-dimethyl-SR-010005239972-Acetyl-5,5-dimethyl-1,3-cyclohexanedione, >=98.0% (HPLC)2-acetyl-dimedoneFT-0624468A881568

Database identifiers

CAS: 1755-15-3
PubChem CID: 519448
DTXSID: DTXSID50334029
EC Number: 626-974-2
Nikkaji

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 36 · 36-40 °C
Boiling point: 132 · 132-133 °C
Density: 1.077 · 1.077±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: powder to lump to clear liquid
pka: 3.56 · 3.56±0.42(Predicted)
color: White or Colorless to Yellow
BRN: 2089698 · 2089698
Major Application: peptide synthesis
InChI: InChI=1S/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h9H,4-5H2,1-3H3
InChIKey: ITSKWKZDPHAQNK-UHFFFAOYSA-N
SMILES: C1(=O)CC(C)(C)CC(=O)C1C(C)=O
CAS DataBase Reference: 1755 · 1755-15-3
FDA UNII: 4 M7FS82U08 · 4M7FS82U08
Proposition 65 List

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information1,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)