基本情報
- CAS
475-03-6- 標準SMILES
Cc1ccc2c(c1)CCCC2(C)C- InChIKey
LTMQZVLXCLQPCT-UHFFFAOYSA-N- 分子式
- C13H18
- 平均分子量
- 174.28 g/mol
- 単同位体質量
- 174.14085057
概要
1,1,6-trimethyltetralin is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.
名称と識別子
- 優先名称
- alpha-Ionene
- IUPAC
- 4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
- 現地名
- 1,1,6-トリメチルテトラリンE, IN ISOOCTANE (1000ΜG/ML)
- 英語名
- 1,1,6-TRIMETHYLTETRALIN
- 分子式
- C13H18
- 分子量
- 174.28
名称と別名
1,1,6-Trimethyltetralinalpha-IoneneIonene.alpha.-IoneneNaphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-1,1,6-Trimethyltetraline1,2,3,4-Tetrahydro-1,1,6-trimethylnaphthaleneUNII-B2ZN1K7W3QB2ZN1K7W3QEINECS 207-490-7.ALPHA.-IONENE [FHFI]DTXSID0052120
名称をさらに表示
1,1,6-トリメチルテトラリンE, IN ISOOCTANE (1000ΜG/ML)α-イオネンイオネン1,1,6-トリメチル-1,2,3,4-テトラヒドロナフタレン1,2,3,4-テトラヒドロ-1,1,6-トリメチルナフタレンα-ioneneIoneene.1,1,6-Trimethyltetralin in isooctaneNaphthalene, tetrahydro-1,1,6-trimethyl-4,4,7-trimethyl-2,3-dihydro-1H-naphthalene1,2,3,4-tetrahydro-1,1,6-trimethyl-naphthalen
FEMA NO. 4264CHEBI:876041,2,3,4-Tetrahydro-1,1,6-trimethyl-naphthaleneNaphthalene, 1,2,3,4-tetrahydro-1,6,6-trimethyl-a-IoneneRefChem:111259DTXCID8030689LTMQZVLXCLQPCT-UHFFFAOYSA-N
データベース識別子
- CAS
475-03-6- PubChem CID
- 68057
- DTXSID
DTXSID0052120- ChEBI
CHEBI:87604- UNII
- B2ZN1K7W3Q
- EC Number
- 207-490-7
- Nikkaji
- J12.387K
物性
構造計算による物性
- XLogP
- 4.5
- 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
- 0
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 180
実験および物理化学的性質
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
物理化学的性質
- 融点
- -7.5 °C · -7.5°C (estimate)
- 沸点
- 265.28 °C · 265.28°C (estimate)
- 比重(密度)
- 0.9303 · 0.9303
- 屈折率
- 1.5257 · 1.5257
- FEMA
- 4264 · 4264 | ALPHA -IONENE
- 貯蔵温度
- Room Temperature
- 溶解性
- クロロホルム、ジクロロメタン、酢酸エチル
- 外見
- 油
- 色
- クリア
- JECFA Number
- 2193 · 2193
- 安定性
- データがありません
- LogP
- 5.4 · 5.40
- CAS データベース
- 475 · 475-03-6
- EPAの化学物質情報
- 1 · 1,1,6-Trimethyltetralin (475-03-6)
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 12.2% (11 of 90) of reports.
H411 (87.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 90 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAquatic Chronic 2 (87.8%)
安全データ
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
General Manufacturing InformationNaphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-: ACTIVE
応用分野
使用1,1,6-Trimethyltetralin is an intermediate in the synthesis of 1,2-Dihydro-1,1,6-trimethyl-naphthalene which is responsible for a "kerosene note" or "petrol" aromas in aged Riesling wines.
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補足説明
定義ChEBI: A member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively.
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