CAS 41539-65-5 Tert-butylcyclopentadiene (HCID 633714)

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Basic information

CAS: 41539-65-5
Standard SMILES: CC(C)(C)C1=CC=CC1
InChIKey: NWFVDKHZNWEXAD-UHFFFAOYSA-N
Molecular formula: C9H14
Average molar mass: 122.21 g/mol
Monoisotopic mass: 122.10955045

Names & identifiers

Preferred name: Tert-butylcyclopentadiene
IUPAC: 1-tert-butylcyclopenta-1,3-diene
English name: t-Butylcyclopentadiene
Molecular formula: C9H14
Molecular weight: 122.21

Names & synonyms

TERT-BUTYLCYCLOPENTADIENERefChem:896552801-783-9T-BUTYLCYCLOPENTADIENE41539-65-51-(tert-Butyl)cyclopenta-1,3-diene1-tert-butylcyclopenta-1,3-dienetertiary-butyl cyclopentadieneSCHEMBL409648SCHEMBL2035422SCHEMBL5086532SCHEMBL8215477

Show more names

tert-butyl-1,3-cyclopentadieneT-BUTYLCYCLOPENTADIENE (MIXTURE OF ISOMERS)tert-Butylcyclopentadiene,mixture of isomers

SCHEMBL9737577SCHEMBL27495025DTXSID30348260NWFVDKHZNWEXAD-UHFFFAOYSA-NAKOS016002250DB-070197

Database identifiers

CAS: 41539-65-5
PubChem CID: 633714
DTXSID: DTXSID30348260
EC Number: 801-783-9
Nikkaji: J798.385I

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 127 · 127-128 °C(lit.)
Density: 0.829 g/mL · 0.829 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.463(lit.)
Flash point: 20 °C · 20 °C
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Danger
Hazard statements: 319 · H319-H315-H302-H335-H226
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Hazard Codes: F
Risk Statements: 11 · 11
RIDADR: 3295 · UN 3295 3/PG 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

ridadr: UN 3295 3/PG 2
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS07,GHS02
hazard_code: F
Hazard statements: H319-H315-H302-H335-H226
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501