1,3,5-Tri-tert-butylbenzene

HCID 15089CAS 1460-02-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey
GUFMBISUSZUUCB-UHFFFAOYSA-N
Molecular formula
C18H30
Average molar mass
246.4 g/mol
Monoisotopic mass
246.23475096

Names & identifiers

Preferred name
1,3,5-Tri-tert-butylbenzene
IUPAC
1,3,5-tritert-butylbenzene
English name
1,3,5-Tri-tert-butylbenzene
Molecular formula
C18H30
Molecular weight
246.43

Names & synonyms

1,3,5-Tri-tert-butylbenzene1460-02-2Benzene, 1,3,5-tris(1,1-dimethylethyl)-1,3,5-Tri-t-butylbenzeneBenzene, 1,3,5-tri-tert-butyl-AI3-28799EINECS 215-952-41,3,5-Tris-(1,1-dimethylethyl)benzeneDTXSID50163255RefChem:72292DTXCID5085746215-952-4
Show more names
1,3,5-Tri-tert-butyL1,3,5-tert-butylbenzene2,4,6-Tri-tert-butylbenzene1,3,5-Tris-tert-butylbenzene1,3,5-TRI-T-BUTYLBENZENE 95%1,3,5-Tri-tert-butylbenzene,95%1,3,5-Tri-tert-butylbenzene 97%1,3,5-TRI-TERT-BUTYLBENZENE 98+%
GUFMBISUSZUUCB-UHFFFAOYSA-NInChI=1/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H1,3,5-tritert-butylbenzene1,3,5-tris(1,1-dimethylethyl)benzene1,3,5-tris(tert-butyl)benzene1,3,5-Tri-tert-butylbenzene-2-DMFCD000088311,3,5-tri(tertbutyl) benzene

Database identifiers

CAS
1460-02-2
PubChem CID
15089
DTXSID
DTXSID50163255
UNII
Z9HH57K5V2
EC Number
215-952-4
Nikkaji
J47.069D

Properties

Computed structural properties

XLogP
6.9
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
3
Heavy atoms
18

Experimental & physicochemical properties

Chemical ClassesIndustrial compound
SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point
67 · 67-72 °C (lit.)
Boiling point
121 · 121-122 °C/12 mmHg (lit.)
Density
0.8496 · 0.8496 (estimate)
refractive index
1.4948 · 1.4948 (estimate)
Flash point
121 · 121-122°C/12mm
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (25%)

Acute toxicity (Oral) - Category 4

Safety data

wgk
3
hs_code
29029090
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
22-24/25
Storage Class
11 - Combustible Solids

Chemistry & industry

Applications

Uses1,3,5-Tri-tert-butylbenzene is used in the preparation of sandwich complexes of scandium, yttrium and lanthanide ions.

General DescriptionThe Sandros-Boltzmann (SB) dependency on the reaction free energy of 1,3,5-tri-tert-butylbenzene has been studied.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

13 records
New reaction record

Linked notes

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