3,5-ジメトキシトルエン
3,5-Dimethoxytoluene
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基本情報
- CAS
4179-19-5- 標準SMILES
COc1cc(C)cc(OC)c1- InChIKey
RIZBLVRXRWHLFA-UHFFFAOYSA-N- 分子式
- C9H12O2
- 平均分子量
- 152.19 g/mol
- 単同位体質量
- 152.08372962
概要
3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.
名称と識別子
- 優先名称
- 3,5-Dimethoxytoluene
- IUPAC
- 1,3-dimethoxy-5-methylbenzene
- 現地名
- 3,5-ジメトキシトルエン
- 英語名
- 3,5-Dimethoxytoluene
- 分子式
- C9H12O2
- 分子量
- 152.19
名称と別名
3,5-Dimethoxytoluene4179-19-51,3-Dimethoxy-5-methylbenzeneOrcinol dimethyl etherBenzene, 1,3-dimethoxy-5-methyl-5-Methylresorcinol dimethyl etherToluene, 3,5-dimethoxy-NSC-72352L7P9D5C5RGDTXSID8063339CHEBI:141217RefChem:91575
名称をさらに表示
3,5-ジメトキシトルエン1,3-ジメトキシ-5-メチルベンゼン1-メチル-3,5-ジメトキシベンゼン5-メチル-1,3-ジメトキシベンゼンオルシノールジメチルエーテル1,5-ジメトキシ-3-メチルベンゼン3,5‐ジメトキシトルエン3,5-ジメトキシトルエン, 98%SKL3053,5-Dimethoxytoluene,99%3,5-Dimethoxytoluene >3,5-DiMethoxytoluene, GC 98%1,3-dimethoxy-5-methyl-benzen3,5-Dimethoxy-1-methylbenzene
DTXCID0039988224-048-9MFCD000154353,5-dimethoxy toluene5-methyl-1,3-dimethoxybenzene1-Methyl-3,5-dimethoxybenzene1,3-dimethoxy-5-methyl-benzeneAKOS006222974
データベース識別子
- CAS
4179-19-5- PubChem CID
- 77844
- DTXSID
DTXSID8063339- ChEBI
CHEBI:141217- UNII
- L7P9D5C5RG
- EC Number
- 224-048-9
- Nikkaji
- J133.176K
物性
構造計算による物性補完中
- XLogP
- 2.2
- 極性表面積
- 18.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 102
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3,5-Dimethoxytoluene) -> IFRA transparency List
物理化学的性質
- 融点
- 61 · 61-62 C
- 沸点
- 244 °C · 244 °C (lit.)
- 比重(密度)
- 1.039 g/mL · 1.039 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.522(lit.)
- 闪点
- 215 °F · 215 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（少量）、メタノール（少量）
- 外見
- 液体
- 比重
- 1.039 · 1.039
- 色
- 無色透明～黄色
- 臭い (Odor)
- Warm and sweet, nut-like, earthy-mossy odor
- BRN
- 2043558 · 2043558
- 化粧品成分の機能
- 香料
- InChI
- 1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
- InChIKey
- RIZBLVRXRWHLFA-UHFFFAOYSA-N
- SMILES
- COc1cc(C)cc(OC)c1
- LogP
- 2.897 · 2.897 (est)
- CAS データベース
- 4179 · 4179-19-5(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3,5-Dimethoxytoluene(4179-19-5)
- EPAの化学物質情報
- 3 · 3,5-Dimethoxytoluene (4179-19-5)
化学的性質
化学的特性Clear colorless to yellow liquid
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 0.2% (3 of 1420) of reports.
Warning
H315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1420 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
Chemical: Benzene, 1,3-dimethoxy-5-methyl-
Benzene, 1,3-dimethoxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzene, 1,3-dimethoxy-5-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzene, 1,3-dimethoxy-5-methyl-: ACTIVE
応用分野
使用3,5-Dimethoxytoluene (DMT) may be used in the synthesis of 3,5-dimethoxybenzoic acid by oxidation and 2-methoxy-6-methyl-1,4-benzoquinone by catalytic oxidation with hydrogen peroxide (H2O2)/methyltrioxorhenium (CH3ReO3) in dimethyl carbonate (DMC).
使用3,5-Dimethoxytoluene has been suggested for use in perfume compositions as supporting note for Oakmoss and Vetiver, and as a novel note in Chypre, Fougere and Oriental fragrance types.
一般的な説明3,5-Dimethoxytoluene (DMT) is a methoxylated phenolic derivative. It is reported to be one of the main constituent of the floral volatiles in different rose varieties. It has been biosynthesized from orcinol by two successive methylation catalyzed by O-methyltransferases (OMTs). The features of its aerobic oxidation with metal/bromide catalysts have been investigated.
調製方法
3,5-Dimethoxytoluene can be produced from Orcinol in weak aqueous alkali with Dimethylsulfate at controlled temperature.
上流・下流製品情報
上流原料
下流製品
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