Basic information
- CAS
2049-95-8- Standard SMILES
CCC(C)(C)c1ccccc1- InChIKey
QHTJSSMHBLGUHV-UHFFFAOYSA-N- Molecular formula
- C11H16
- Average molar mass
- 148.24 g/mol
- Monoisotopic mass
- 148.12520051
Names & identifiers
- Preferred name
- tert-Amylbenzene
- IUPAC
- 2-methylbutan-2-ylbenzene
- English name
- tert-Amylbenzene
- Molecular formula
- C11H16
- Molecular weight
- 148.24
Names & synonyms
tert-Pentylbenzenetert-Amylbenzene2049-95-82-Methyl-2-phenylbutaneBenzene, (1,1-dimethylpropyl)-(1,1-DIMETHYLPROPYL)BENZENEBenzene, tert-pentyl-2-Phenyl-2-methylbutaneER8C1TON3XNSC 4025EINECS 218-076-0BRN 2039053
Show more names
T-AMYLBENZENEtert-PentylbenT-PENTYLBENZENEtert-pentyl-benzenBenzene,tert-pentytert-Amylbenzene >Benzene, tert-pentyl-
AI3-00117NSC-4025DTXSID7051848EC 218-076-04-05-00-01090 (Beilstein Handbook Reference)tertPentylbenzeneBenzene, tertpentyl2Methyl2phenylbutane
Database identifiers
- CAS
2049-95-8- PubChem CID
- 16295
- DTXSID
DTXSID7051848- ChEMBL
CHEMBL1797417- UNII
- ER8C1TON3X
- EC Number
- 218-076-0
- Nikkaji
- J47.201H
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
SolventsSolvents -> Aromatic Solvents
SpringerMaterials PropertiesChemical shift
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -44.72 °C · -44.72°C (estimate)
- Boiling point
- 188 · 188-191°C
- Density
- 0 · 0,87 g/cm3
- refractive index
- 1.496 · 1.4960
- Flash point
- 65 °C · 65°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- liquid
- color
- Colorless to Light yellow
- Water Solubility
- 10.5 mg/L · 10.5mg/L(25 ºC)
- BRN
- 2039053 · 2039053
- Henry's Law Constant
- 5.4 · 5.4×10-4 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975)
- Major Application
- battery manufacturing
- InChI
- InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
- InChIKey
- QHTJSSMHBLGUHV-UHFFFAOYSA-N
- SMILES
- C1(C(C)(C)CC)=CC=CC=C1
- CAS DataBase Reference
- 2049 · 2049-95-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 C1TON3X · ER8C1TON3X
- NIST Chemistry Reference
- 2 · 2-Phenyl-2-methyl butane(2049-95-8)
- EPA Substance Registry System
- tert-Amylbenzene (2049-95-8)
- UNSPSC Code
- 26111700 · 26111700
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 226 · H226-H317-H411
- Precautionary statements
- 210 · P210-P273-P280-P302+P352
- Safety Statements
- 23 · 23-24/25
- RIDADR
- 1993 · UN1993 - class 3 - PG 3 - EHS - Flammable liquids, n.o.s., HI: all
- WGK Germany
- 3 · WGK 3
- RTECS
- 6720000 · DA6720000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29029090 · 29029090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Aquatic Chronic 2Flam. Liq. 3Skin Sens. 1
- Toxicity
- 10 mL/kg · LDLo orl-rat: 10 mL/kg AMIHAB 19,403,59
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H221 (10%): Flammable gas [Danger Flammable gases]
P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P272, P273, P280, P302+P352, P303+P361+P353, P305+P351+P338, P318, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P377, P381, P391, P403, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 26-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10564
Hazards Summary
Causes acute pulmonary edema, hemorrhage, and focal fibrosis in oral lethal-dose studies of rats; Oral LD50 (rat) = 5 mL/kg; [RTECS] n-Amylbenzene and sec-amylbenzene can cause narcosis at high concentrations; [Hawley] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- rtecs
- DA6720000
- ridadr
- UN1993 - class 3 - PG 3 - EHS - Flammable liquids, n.o.s., HI: all
- hs_code
- 29029090
- Toxicity
- LDLo orl-rat: 10 mL/kg AMIHAB 19,403,59
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS09
- safety_code
- 23-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H317-H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2Flam. Liq. 3Skin Sens. 1
- Precautionary statements
- P210-P273-P280-P302+P352
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, (1,1-dimethylpropyl)-: ACTIVE
Applications
UsesThe presence of electrolyte additives enhances the performance of lithium ion batteries by improving their thermal stability and ionic conductivity. Additives also reduce the flammability of electrolytes and provide overcharge protection. t-Amyl benzene finds application as additive in lithium ion batteries and its addition in grade would be good expansion of our LIB portfolio.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
22 records
Compound notes
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