CAS 1670-46-8 2-Acetylcyclopentanone (HCID 98471)

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Basic information

CAS: 1670-46-8
Standard SMILES: CC(=O)C1CCCC1=O
InChIKey: OSWDNIFICGLKEE-UHFFFAOYSA-N
Molecular formula: C7H10O2
Average molar mass: 126.15 g/mol
Monoisotopic mass: 126.06807956

Names & identifiers

Preferred name: 2-Acetylcyclopentanone
IUPAC: 2-acetylcyclopentan-1-one
English name: 2-Acetylcyclopentanone
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

2-Acetylcyclopentanone1670-46-8Cyclopentanone, 2-acetyl-DTXSID90862730RefChem:84998DTXCID80811454216-797-52-Acetylcyclopentan-1-onealpha-AcetylcyclopentanoneAcetylcyclopentanoneMFCD00001413o-Acetylcyclopentanone

Show more names

2-acetyl-cyclopentanonCyclopentanone,2-acetyl-2-Acetylcyclopentanone>

EINECS 216-797-5NSC 141181BRN 18576012-ACETYL CYCLOPENTANONEAI3-19254a-Acetylcyclopentanone2-Acetyl-cyclopentanone2-acetyl-1-cyclopentanone

Database identifiers

CAS: 1670-46-8
PubChem CID: 98471
DTXSID: DTXSID90862730
ChEMBL: CHEMBL305069
EC Number: 216-797-5
Nikkaji: J80.282D

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 60 · 60-70℃
Boiling point: 72 · 72-75 °C/8 mmHg (lit.)
Density: 1.043 g/mL · 1.043 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.489(lit.)
Flash point: 163 °F · 163 °F
storage temp.: 2 °C · Store at +2°C to +8°C.
pka: 10.87 · 10.87±0.20(Predicted)
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 1.043 · 1.043
BRN: 1857601 · 1857601
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3
InChIKey: OSWDNIFICGLKEE-UHFFFAOYSA-N
SMILES: CC(=O)C1CCCC1=O
LogP: -0.332 · -0.332 (est)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 130 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.