1,5-Dimethyltetralin

HCID 89516

Substructure search Find similar structures

Basic information

CAS: 21564-91-0
Standard SMILES: Cc1cccc2c1CCCC2C
InChIKey: BMADLDGHUBLVMQ-UHFFFAOYSA-N
Molecular formula: C12H16
Average molar mass: 160.25 g/mol
Monoisotopic mass: 160.12520051

Overview

1,5-dimethyltetralin is a member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.

Names & identifiers

Preferred name: 1,5-Dimethyltetralin
IUPAC: 1,5-dimethyl-1,2,3,4-tetrahydronaphthalene
English name: 1,5-Dimethyl-1,2,3,4-tetrahydronaphthalene
Molecular formula: C12H16
Molecular weight: 160.26

Names & synonyms

1,5-Dimethyltetralin1,5-Dimethyl-1,2,3,4-tetrahydronaphthalene1,2,3,4-Tetrahydro-1,5-dimethylnaphthalene1,5-Dimethyltetraline1,5-DMTEINECS 244-446-6Naphthalene, 1,2,3,4-tetrahydro-1,5-dimethyl-CHEBI:48650RefChem:73499244-446-6BMADLDGHUBLVMQ-UHFFFAOYSA-N21564-91-0

Show more names

SCHEMBL598145SCHEMBL29659736DTXSID10871324MFCD00128082AKOS015913319DA-08192NS000510861,5-dimethyl-1,2,3,4-tetrahydro-naphthalene

Database identifiers

CAS: 21564-91-0
PubChem CID: 89516
DTXSID: DTXSID10871324
ChEBI: CHEBI:48650
EC Number: 244-446-6
Nikkaji: J112.952J

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: -17.94 °C · -17.94°C (estimate)
Boiling point: 245 · 245-249 °C (lit.)
Density: 0.956 g/mL · 0.956 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.539(lit.)
Flash point: 223 °F · 223 °F
InChI: 1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3
InChIKey: BMADLDGHUBLVMQ-UHFFFAOYSA-N
SMILES: CC1CCCc2c(C)cccc12
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P