3,3-Dimethylbuten

3,3-Dimethyl-1-butene

HCID 11210CAS 558-37-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: C=CC(C)(C)C
InChIKey: PKXHXOTZMFCXSH-UHFFFAOYSA-N
Summenformel: C6H12
Durchschnittliche Molmasse: 84,16 g/mol
Monoisotopische Masse: 84,09390038

Namen und Bezeichner

Bevorzugter Name: 3,3-Dimethyl-1-butene
IUPAC: 3,3-dimethylbut-1-ene
Lokaler Name: 3,3-Dimethylbuten
Englischer Name: 3,3-Dimethyl-1-butene
Summenformel: C6H12
Molmasse: 84.16

Namen und Synonyme

3,3-DIMETHYL-1-BUTENE558-37-2Neohexene3,3-Dimethylbut-1-enetert-Butylethylene1-Butene, 3,3-dimethyl-tert-Butylethenetert-HexeneTrimethylvinylmethane3,3-Dimethylbutene2,2-Dimethyl-3-butene3,3-Dimethy-1-butene

Weitere Namen anzeigen

(CH3)3CCH=CH23,3-DiMethylbut-1-en

UNII-01ZB73D2KKMFCD00008853NSC 7411901ZB73D2KKDTXSID1027211EINECS 209-195-93,3-Dimethyl-1-butene;NeohexeneNSC-74119

Datenbank-Bezeichner

CAS: 558-37-2
PubChem CID: 11210
DTXSID: DTXSID1027211
ChEMBL: CHEMBL3183368
UNII: 01ZB73D2KK
EC Number: 209-195-9
Nikkaji: J38.822J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 45,5

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aliphatics, Unsaturated

SpringerMaterials PropertiesCoriolis coupling

Vapor Pressure431.0 [mmHg]

Physical Description · 2 Einträge

Liquid

Colorless liquid; bp= 40-41 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -115 °C · -115 °C (lit.)
Siedepunkt: 41 °C · 41 °C (lit.)
Dichte: 0.653 g/mL · 0.653 g/mL at 25 °C (lit.)
Dampfdichte: 1 · >1 (vs air)
Dampfdruck: 6.96 psi · 6.96 psi ( 20 °C)
Brechungsindex: 20 · n20/D 1.376(lit.)
Flammpunkt: 20 °F · −20 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless
Explosionsgrenze: 1.2 % · 1.2%(V)
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 1697101 · 1697101
Henry's Law Constant: 2.8 · 2.8×10-5 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
InChIKey: PKXHXOTZMFCXSH-UHFFFAOYSA-N
SMILES: CC(C)(C)C=C
CAS Datenbank: 558 · 558-37-2(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Butene, 3,3-dimethyl-(558-37-2)
EPA chemische Informationen: 1 · 1-Butene, 3,3-dimethyl- (558-37-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 69 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1-Butene, 3,3-dimethyl-

1-Butene, 3,3-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butene, 3,3-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

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

Hazards Summary · 1 Eintrag

Depression noted in rats 1 hour after receiving 5 gm/kg by oral gavage; Rats were prostrate, but no rats died during inhalation exposure to 51,000 ppm for 4 hours; No evidence of skin sensitization in guinea pigs and no evidence of reproductive or developmental toxicity; [EPA ChAMP: C6 Summaries] An irritant; Harmful by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS] See 3-Methyl-1-butene.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Toxicity DataLC50 (rat) = > 51,000 ppm/4hr

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3295 3/PG 2
hs_code: 29012980
RTECS-Nr.: BS8000000
risk_code: 11-36/37/38-65
hazard_code: F,Xn,Xi
safety_code: 16-26-33-36-62-37/39
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Asp. Tox. 1Flam. Liq. 2

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as a chemical intermediate; [EPA ChAMP]

U.S. Production2023: 654,414 lb

Industry UsesFuel

General Manufacturing Information · 2 Einträge

Non-metallic Mineral Product Manufacturing (includes clay, glass, cement, concrete, lime, gypsum, and other non-metallic mineral product manufacturing)

1-Butene, 3,3-dimethyl-: ACTIVE