3,3-ジメチル-1-ブテン

3,3-Dimethyl-1-butene

HCID 11210CAS 558-37-2
部分構造検索類似構造を探す

基本情報

標準SMILES
C=CC(C)(C)C
InChIKey
PKXHXOTZMFCXSH-UHFFFAOYSA-N
分子式
C6H12
平均分子量
84.16 g/mol
単同位体質量
84.09390038

名称と識別子

優先名称
3,3-Dimethyl-1-butene
IUPAC
3,3-dimethylbut-1-ene
現地名
3,3-ジメチル-1-ブテン
英語名
3,3-Dimethyl-1-butene
分子式
C6H12
分子量
84.16

名称と別名

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
名称をさらに表示
3,3-ジメチル-1-ブテン3,3-ジメチルブタ-1-エン2,2-ジメチル-3-ブテンネオヘキセン3,3‐ジメチル‐1‐ブテン3,3-ジメチル-1-ブテン, 95%(CH3)3CCH=CH23,3-DiMethylbut-1-en
UNII-01ZB73D2KKMFCD00008853NSC 7411901ZB73D2KKDTXSID1027211EINECS 209-195-93,3-Dimethyl-1-butene;NeohexeneNSC-74119

データベース識別子

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

物性

構造計算による物性

XLogP
2.7
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
1
重原子数
6

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesCoriolis coupling
Vapor Pressure431.0 [mmHg]
Physical Description · 2 件

Liquid

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

物理化学的性質

融点
-115 °C · -115 °C (lit.)
沸点
41 °C · 41 °C (lit.)
比重(密度)
0.653 g/mL · 0.653 g/mL at 25 °C (lit.)
蒸気密度
1 · >1 (vs air)
蒸気圧
6.96 psi · 6.96 psi ( 20 °C)
屈折率
20 · n20/D 1.376(lit.)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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 件

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%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = > 51,000 ppm/4hr

安全データ

wgk
3
tsca
TSCA listed
rtecs
BS8000000
ridadr
UN 3295 3/PG 2
hs_code
29012980
risk_code
11-36/37/38-65

化学と産業

用途と製造

UsesUsed as a chemical intermediate; [EPA ChAMP]
U.S. Production2023: 654,414 lb
Industry UsesFuel
General Manufacturing Information · 2 件

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

応用分野

一般的な説明3,3-Dimethyl-1-butene oxidizes selectively to corresponding epoxide by chlorine promoted Ag(111) oxygen adatoms. It undergoes copolymerization with ethylene using a chain-walking Pd-diimine catalyst.

上流・下流製品情報

関連反応

18 件
反応記録を作成

関連ノート

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