基本情報
- CAS
13877-91-3- 標準SMILES
C=CC(C)=CCC=C(C)C- InChIKey
IHPKGUQCSIINRJ-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
beta-ocimene has been reported in Pilocarpus microphyllus, Humulus lupulus, and other organisms with data available.
名称と識別子
- 優先名称
- beta-Ocimene
- IUPAC
- 3,7-dimethylocta-1,3,6-triene
- 現地名
- オシメン
- 英語名
- Ocimene
- 分子式
- C10H16
- 分子量
- 136.23
名称と別名
beta-Ocimene13877-91-31,3,6-Octatriene, 3,7-dimethyl-DTXSID70274135Ocimene, beta-FEMA No. 3539V96I2PX4L5CHEBI:10436RefChem:487733DTXCID1027051237-641-23,7-Dimethyl-1,3,6-octatriene
名称をさらに表示
オシメン2,6-ジメチル-2,5,7-オクタトリエンβ-オシメン3,7-ジメチル-1,3,6-オクタトリエン3,7-ジメチルオクタ-1,3,6-トリエンβ-Ocimene(E)-β-ocimenep-Ocimeneb-OciMenecis-Ocimene3,7-dimethylocta-1,3,6-trieneFEMA 3539beta-Ocimene Solution
DSSTox_CID_27051DSSTox_RID_82069DSSTox_GSID_47051beta-Ocimene (>90per cent)b-Ocimene (>90%)1,3,6-Octatriene, 3,7-dimethyl-; ss-Ocimene (6CI); 3,7-Dimethyl-1,3,6-octatrieneSCHEMBL23589orb1908968
データベース識別子
- CAS
13877-91-3- PubChem CID
- 18756
- DTXSID
DTXSID70274135- ChEMBL
CHEMBL3187449
物性
構造計算による物性
- XLogP
- 4.3
- 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
- 3
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 155
実験および物理化学的性質
FragrancesFragrance Ingredient (3,7-Dimethyl-1,3,6-octatriene) -> IFRA transparency List
Density0.801-0.805
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Soluble (in ethanol)
Boiling Point177 °C
Refractive Index1.478-1.491
Physical DescriptionColourless to straw-coloured mobile liquid; warm herbaceous aroma
物理化学的性質
- 融点
- -27.17 °C · -27.17°C (estimate)
- 沸点
- 65 · 65-66 °C/13 mmHg
- 比重(密度)
- 0.818 g/mL · 0.818 g/mL at 20 °C (lit.)
- 蒸気圧
- 2.207 hPa · 2.207hPa at 24℃
- FEMA
- 3539 · 3539 | 3,7-DIMETHYL-1,3,6-OCTATRIENE
- 屈折率
- 20 · n 20/D 1.485
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (37 of 1922) of reports.
Danger
H226 (98.1%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1922 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1,3,6-Octatriene, 3,7-dimethyl-
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: 3,7-dimethylocta-1,3,6-triene (EC: 237-641-2)
1,3,6-Octatriene, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (98.1%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2319 3/PG 3
- risk_code
- 10
- safety_code
- 16
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 2Asp. Tox. 1Flam. Liq. 3Self-heat. 2Skin Irrit. 2
- ストレージクラス
- 4.2 - Pyrophoric and self-heating hazardous materials
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1,3,6-Octatriene, 3,7-dimethyl-: ACTIVE
応用分野
解説C10H16(136.23)．非環式モノテルペン．オシメンは，シソ科メボウキOcimum basilicum，そのほかの芳香をもつ精油に含まれている．"1,3,6位に二重結合のあるβ形と，1,3,7位に二重結合のあるα形があり，また，それぞれについて3位の二重結合につき，シス，トランスの異性体がある．通常，α,βそれぞれは，シス，トランスの混合物である． cis-α形 n20D 1.4789，λmax 235 nm(ε 21600)． cis-β形 n20D 1.4877，λmax 238 nm(ε 21000)． trans-α形 n20D1.4802，λmax 231 nm(ε 27300)． trans-β形 n20D 1.4893，λmax 232 nm(ε 27600)．森北出版「化学辞典（第2版）
説明β-Ocimene is a monoterpene that has been found in a variety of plants and is a volatile compound involved in plant-plant signaling and plant defense against pests. It is emitted by tea (C. sinensis) plants in response to a jasmonic acid combined with mechanical damage (JAMD) model of herbivore attack. β-Ocimene reduces the number of winged aphids (M. persicae) that settle on Chinese cabbage and the feeding time and number of nymphs produced by aphids on leaves. The aphid endoparasitoid A. gifuensis demonstrates a preference for β-ocimene-treated Chinese cabbage over control plants in a wind tube two-choice test. β-Ocimene (100-1,000 ppm) also has antioxidant activity in a thiobarbituric acid reactive substances (TBARS) assay.
天然物の起源Reported found in black currants, currant leaves, mentha pulegium oil, origanum oil, passion fruit, citrus peel oils, guava, strawberry jam, cinnamon bark, Thymus vulgaris, hop oil, tea, soybean, parsnips, tarragon, origanum, Ocimum basilicum, curcuma, ouzo and pimento berry
調製方法
製造方法1) By thermal rearrangement of Pinene (type of pyrolysis).2) Ocimene can also be prepared from Lina- lool.
上流・下流製品情報
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