CAS 13621-25-5 3,4-dihydro-5,7-dimethylnaphthalen-1(2H)-one (HCID 83619)

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Basic information

CAS: 13621-25-5
Standard SMILES: Cc1cc(C)c2c(c1)C(=O)CCC2
InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N
Molecular formula: C12H14O
Average molar mass: 174.24 g/mol
Monoisotopic mass: 174.10446507

Names & identifiers

Preferred name: 3,4-dihydro-5,7-dimethylnaphthalen-1(2H)-one
IUPAC: 5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
English name: 5,7-Dimethyl-1-tetralone
Molecular formula: C12H14O
Molecular weight: 174.24

Names & synonyms

13621-25-53,4-Dihydro-5,7-dimethylnaphthalen-1(2H)-one3,4-dihydro-5,7-dimethyl-1(2h)-naphthalenoneEINECS 237-104-2DTXSID50159734NSC 63113RefChem:486178DTXCID1082225237-104-25,7-Dimethyl-1-tetralone5,7-dimethyl-3,4-dihydronaphthalen-1(2h)-one5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Show more names

7-diMethyl-4-dihydro-5AKOS BC-02915,7-Dimethyl-1-tetralone 97%

1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-oneMFCD00001694NSC-631135,7-Dimethyltetralin-1-one5,7-Dimethyl-3,4-dihydro-1(2H)-naphthalenoneNSC631135,7-dimethyltetralone

Database identifiers

CAS: 13621-25-5
PubChem CID: 83619
DTXSID: DTXSID50159734
UNII: C9MMT5Y6ZU
EC Number: 237-104-2
Nikkaji: J110.714C

Properties

Computed structural properties

XLogP: 2.8
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: 209

Physicochemical properties

Melting point: 48 · 48-50 °C(lit.)
Boiling point: 98 · 98-100 °C0.2 mm Hg(lit.)
Density: 0.954 · 0.9540 (rough estimate)
refractive index: 1.537 · 1.5370 (estimate)
Flash point: 230 °F · >230 °F
form: solid
InChI: 1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N
SMILES: Cc1cc(C)c2CCCC(=O)c2c1
CAS DataBase Reference: 13621 · 13621-25-5(CAS DataBase Reference)
FDA UNII: 9 MMT5Y6ZU · C9MMT5Y6ZU
NIST Chemistry Reference: 1 · 1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-(13621-25-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

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 (100%): 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 2 reports by companies from 2 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

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

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2914390090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

Uses5,7-Dimethyl-1-tetralone was used in the synthesis of new coumarin derivatives. It was used in the synthesis of 5,7-dimethyl-1,2-naphthoquinones by microwave-assisted selenium dioxide oxidation reaction.