alpha-Thujene

HCID 17868CAS 2867-05-2

基本情報

標準SMILES: CC1=CCC2(C(C)C)CC12
InChIKey: KQAZVFVOEIRWHN-UHFFFAOYSA-N
分子式: C10H16
平均分子量: 136.23 g/mol
単同位体質量: 136.12520051

概要

Alpha-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively.

名称と識別子

優先名称: alpha-Thujene
IUPAC: 2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene

名称と別名

ALPHA-THUJENE2867-05-2OriganeneBicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-eneCHEBI:50031DTXSID208630382-methyl-5-propan-2-ylbicyclo(3.1.0)hex-2-eneBicyclo(3.1.0)hex-2-ene, 2-methyl-5-(1-methylethyl)-RefChem:915574DTXCID70811721ALPHA-THUJENE, (A+-)-

名称をさらに表示

220-686-7U9HIP11C7C3-Thujene2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-enethujiene2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene.alpha.-Thujene

データベース識別子

CAS: 2867-05-2、3917-48-4
PubChem CID: 17868
DTXSID: DTXSID20863038
ChEBI: CHEBI:50031
EC Number: 220-686-7
Nikkaji: J101.189H

物性

構造計算による物性

XLogP: 2.8
極性表面積: 0 Å²
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: 10
形式電荷: 0
複雑度: 188

実験および物理化学的性質

Boiling Point150.00 to 152.00 °C. @ 760.00 mm Hg

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P321, P330, P331, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-

Status: Active Update: 07-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18599

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

General Manufacturing InformationBicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-: INACTIVE