3,5-Dimethylanisole

HCID 70126

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Basic information

CAS: 874-63-5
Standard SMILES: COc1cc(C)cc(C)c1
InChIKey: JCHJBEZBHANKGA-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Names & identifiers

Preferred name: 3,5-Dimethylanisole
IUPAC: 1-methoxy-3,5-dimethylbenzene
English name: 3,5-Dimethylanisole
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

3,5-Dimethylanisole874-63-51-Methoxy-3,5-dimethylbenzeneBenzene, 1-methoxy-3,5-dimethyl-GP3L97PZB83,5-DimethylanizoleAI3-11303Anisole, 3,5-dimethylEINECS 212-865-3NSC 406910NSC-406910JCHJBEZBHANKGA-UHFFFAOYSA-

Show more names

3,5-DimethylanisolSPECS AC-509/250020993,5-Dimethylanisole>3,5-DIMETHYLANISOLE, 99+%1-Methoxy-3,5-dimethylbenzen3,5-Dimethyl-1-methoxybenzene

DTXSID40236326RefChem:91597DTXCID40158817212-865-3InChI=1/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3JCHJBEZBHANKGA-UHFFFAOYSA-N5-Methoxy-m-xyleneMFCD00008398

Database identifiers

CAS: 874-63-5
PubChem CID: 70126
DTXSID: DTXSID40236326
UNII: GP3L97PZB8
EC Number: 212-865-3
Nikkaji: J149.800B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 90.9

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 193 °C · 193 °C (lit.)
Density: 0.963 g/mL · 0.963 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.512(lit.)
Flash point: 150 °F · 150 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
color: Clear colorless to light yellow
BRN: 2040905 · 2040905
InChI: InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3
InChIKey: JCHJBEZBHANKGA-UHFFFAOYSA-N
SMILES: C1(OC)=CC(C)=CC(C)=C1
CAS DataBase Reference: 874 · 874-63-5(CAS DataBase Reference)
FDA UNII: 3 L97PZB8 · GP3L97PZB8
NIST Chemistry Reference: 3 · 3,5-Dimethylanisole(874-63-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P210e-P280a-P370+P378a-P501a
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Safety Statements: 24 · 24/25
RIDADR: 3271 · 3271
WGK Germany: 3 · 3
HS Code: 29093090 · 29093090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (50%): Combustible liquid [Warning Flammable liquids]

P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, 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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (50%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3271
hs_code: 29093090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P210e-P280a-P370+P378a-P501a