CAS 3123-97-5 Iso-caprolactone (HCID 18398)

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Basic information

CAS: 3123-97-5
Standard SMILES: CC1(C)CCC(=O)O1
InChIKey: NPHAVLULUWJQAS-UHFFFAOYSA-N
Molecular formula: C6H10O2
Average molar mass: 114.14 g/mol
Monoisotopic mass: 114.06807956

Names & identifiers

Preferred name: Iso-caprolactone
IUPAC: 5,5-dimethyloxolan-2-one
English name: 5,5-Dimethyl-dihydro-furan-2-one
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

3123-97-55,5-dimethyloxolan-2-oneIso-caprolactone2(3H)-Furanone, dihydro-5,5-dimethyl-NSC-128078NSC-221122MN93807ZPODTXSID10185150NSC 128078NSC 221122RefChem:791517DTXCID20107641

Show more names

4,4-Dimethyl-dihydro-furan-2-oneAKOS BC-1251Dimethylbutyrolactonegamma-Isocaprolactone

676-345-1InChI=1/C6H10O2/c1-6(2)4-3-5(7)8-6/h3-4H2,1-2H5,5-dimethyldihydrofuran-2(3h)-one5,5-Dimethyl-dihydro-furan-2-oneIsocaprolactone5,5-dimethyldihydrofuran-2-one4-Methylpentan-4-olideMFCD08061147

Database identifiers

CAS: 3123-97-5
PubChem CID: 18398
DTXSID: DTXSID10185150
UNII: MN93807ZPO
EC Number: 676-345-1
Nikkaji: J80.642K

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 116

Experimental & physicochemical properties

Kovats Retention Index · 2 items

991.7

1628；1615

Physicochemical properties

Melting point: 8 °C · 8 °C
Boiling point: 153.66 °C · 153.66°C (rough estimate)
Density: 0.9903 · 0.9903 (rough estimate)
refractive index: 1.403 · 1.4030 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Yellow
InChI: 1S/C6H10O2/c1-6(2)4-3-5(7)8-6/h3-4H2,1-2H3
InChIKey: NPHAVLULUWJQAS-UHFFFAOYSA-N
SMILES: CC1(C)CCC(=O)O1
CAS DataBase Reference: 3123 · 3123-97-5
EWG's Food Scores

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H318 (90.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 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.

Hazard information

Hazard Classes and CategoriesEye Dam. 1 (90.7%)

Safety data

wgk: WGK 3
hs_code: 2932990090
risk_code: 41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Eye Dam. 1
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses5,5-DIMETHYL-DIHYDRO-FURAN-2-ONE is used to produce a variety of pharmaceutical agents, such as analgesic compounds and retinoic acid receptor (RAR) antagonists.

UsesIntermediate used to produce a variety of pharmaceutical agents, such as analgesic compounds and retinoic acid receptor (RAR) antagonists.