4,4-Dimethyl-3,4-dihydro-2H-naphthalen-1-one

HCID 236547CAS 2979-69-3

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)CCC(=O)c2ccccc21
InChIKey: NHDVZOXPHYFANX-UHFFFAOYSA-N
Molecular formula: C12H14O
Average molar mass: 174.24 g/mol
Monoisotopic mass: 174.10446507

Names & identifiers

Preferred name: 4,4-Dimethyl-3,4-dihydro-2H-naphthalen-1-one
IUPAC: 4,4-dimethyl-2,3-dihydronaphthalen-1-one
English name: 4,4-Dimethyl-3,4-dihydro-2H-naphthalen-1-one
Molecular formula: C12H14O
Molecular weight: 174.24

Names & synonyms

4,4-Dimethyl-3,4-dihydro-2H-naphthalen-1-oneRefChem:507409676-104-02979-69-34,4-dimethyl-3,4-dihydronaphthalen-1(2h)-one4,4-dimethyl-1-tetralone4,4-dimethyltetralin-1-oneMFCD000896064,4-dimethyl-2,3-dihydronaphthalen-1-oneMLS0026081424,4-dimethyltetralone1(2H)-Naphthalenone, 3,4-dihydro-4,4-dimethyl-

Show more names

NSC 391284,4-DIMETHYL TETRALONE3,4-Dihydro-4,4-diMethyl-1(2H)-naphthalenone3,4-dihydro-4,4-diMethyl-naphthalen-1(2H)-one

4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-oneNSC39128SCHEMBL1119749SCHEMBL1810416CHEMBL1878901SCHEMBL30205839DTXSID70284810NHDVZOXPHYFANX-UHFFFAOYSA-N

Database identifiers

CAS: 2979-69-3
PubChem CID: 236547
DTXSID: DTXSID70284810
ChEMBL: CHEMBL1878901
EC Number: 676-104-0
Nikkaji: J506.728F

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 12 · 12-14 °C
Boiling point: 119 · 119-120 °C(Press: 6 Torr)
Density: 1.017 · 1.017±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Dark Red
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2914390090 · 2914390090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.