5-Tert-butyl-m-xylene (HCID 7378)

Names & identifiers

Preferred name: 5-Tert-butyl-m-xylene
IUPAC: 1-tert-butyl-3,5-dimethylbenzene
English name: 1-tert-Butyl-3,5-dimethylbenzene
Molecular formula: C12H18
Molecular weight: 162.27

Names & synonyms

5-tert-Butyl-m-xylene98-19-11-tert-Butyl-3,5-dimethylbenzeneBenzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-1,3-Dimethyl-5-tert-butylbenzenem-Xylene, 5-tert-butyl-5-tert-Butyl-1,3-dimethylbenzeneNSC 11016Benzene, 5-tert-butyl-1,3-dimethyl-EINECS 202-647-61-(1,1-Dimethylethyl)-3,5-dimethylbenzene2GX9N8TLC9

Show more names

4-tert-Butyl-2,6-dimethylbenzeneLowinox TBMX5-butyl-xyleneButyl-m-xylenet-Butyl-m-xylenetert-Butyl-m-xylene5-tert-butyl-m-xylen5-T-BUTYL-1,3-XYLENE

BRN 1853314AI3-02460NSC-11016Benzene, 1,3-dimethyl-5-(1,1-dimethylethyl)-DTXSID20526594-05-00-01130 (Beilstein Handbook Reference)XYLOMETAZOLINE HYDROCHLORIDE IMPURITY D [EP IMPURITY]XYLOMETAZOLINE HYDROCHLORIDE IMPURITY D (EP IMPURITY)

Database identifiers

CAS: 98-19-1
PubChem CID: 7378
DTXSID: DTXSID2052659
UNII: 2GX9N8TLC9
EC Number: 202-647-6
Nikkaji: J107.267F

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 131

Experimental & physicochemical properties

Kovats Retention Index · 3 items

1163.6；1164；1165.2；1165；1163；1169.6；1152；1163；1152；1169；1152

1151；1146.85；1160；1140；1160

1391.4；1430.8；1385；1385

Physicochemical properties

Melting point: -18 °C · -18 °C
Boiling point: 205 · 205-206 °C(lit.)
Density: 0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
vapor pressure: 0.4 hPa · 0.4 hPa (20 °C)
refractive index: 20 · n20/D 1.495(lit.)
Flash point: 162 °F · 162 °F
storage temp.: 30 °C · Store below +30°C.
form: clear liquid
color: Colorless to Almost colorless
PH: 7 · 7 (H2O, 20℃)
BRN: 1853314 · 1853314
Henry's Law Constant: 5.8 · 5.8×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3
InChIKey: FZSPYHREEHYLCB-UHFFFAOYSA-N
SMILES: C1(C(C)(C)C)=CC(C)=CC(C)=C1
CAS DataBase Reference: 98 · 98-19-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 2 GX9N8TLC9 · 2GX9N8TLC9
EPA Substance Registry System: 5 · 5-tert-Butyl-m-xylene (98-19-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H227-H315-H319
Precautionary statements: 210 e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501 · P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
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
RTECS: 3900000 · ZE3900000
Autoignition Temperature: 560 °C · 560 °C DIN 51794
TSCA: TSCA listed
HS Code: 2902 · 2902 90 00
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

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 (95.7%): 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 46 reports by companies from 5 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

Regulatory Information · 3 items

Chemical: Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-

Status: Active Update: 23-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23547

1,3-Dimethyl-5-tert-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.7%)

Regulatory information

Regulatory Information · 3 items

Chemical: Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-

Status: Active Update: 23-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23547

1,3-Dimethyl-5-tert-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: ZE3900000
hs_code: 2902 90 00
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-H227-H315-H319
REACH Registrations: Active
Autoignition Temperature: 560 °C DIN 51794
Precautionary statements: P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-: ACTIVE

Applications

Uses1-tert-Butyl-3,5-dimethylbenzene has been used in the synthesis of bulky, multi-alkylated diaryl disulfides such as bis(4-tert-butyl-2,6-dimethylphenyl) disulfide and bis(2,4,6-triisopropylphenyl) disulfide.

General Description1-tert-Butyl-3,5-dimethylbenzene participates in the cascade diarylation of N-phenylacetamides with non-prefunctionalized arenes.