基本情報
- CAS
4707-47-5- 標準SMILES
COC(=O)c1c(C)cc(O)c(C)c1O- InChIKey
UUQHKWMIDYRWHH-UHFFFAOYSA-N- 分子式
- C10H12O4
- 平均分子量
- 196.2 g/mol
- 単同位体質量
- 196.07355886
概要
Methyl beta-orcinolcarboxylate is a 4-hydroxybenzoate ester.
名称と識別子
- 優先名称
- Atraric Acid
- IUPAC
- methyl 2,4-dihydroxy-3,6-dimethylbenzoate
- 現地名
- 3,6-ジメチル-2,4-ジヒドロキシ安息香酸メチル
- 英語名
- Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
- 分子式
- C10H12O4
- 分子量
- 196.2
名称と別名
4707-47-5Methyl 2,4-dihydroxy-3,6-dimethylbenzoateAtraric acidMethyl 3-methylorsellinateEvernylMethyl beta-orcinolcarboxylateBenzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl esterDTXSID9041653EVERNIATE12YH9T04QEDTXCID7021653LRG-201
名称をさらに表示
3,6-ジメチル-2,4-ジヒドロキシ安息香酸メチルアトラリン酸メチルエベルニル2,4-ジヒドロキシ-3,6-ジメチル安息香酸メチルアトラル酸メチルβ-オルシノールカルボキシラート3,6-ジメチル-β-レゾルシル酸メチルβ-オルシノールカルボン酸メチルアトラリン酸MOUSSE DE METRAMethyl β-orcinolcarboxylateVERAMOSS SPSveramoss (IFF)
beta-Resorcylic acid, 3,6-dimethyl-, methyl esterRefChem:815585225-193-0VeramossMethyl atrarateMethyl atratatemethyl2,4-dihydroxy-3,6-dimethylbenzoateMethyl 3,6-dimethylresorcylate
データベース識別子
- CAS
4707-47-5
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 216
実験および物理化学的性質
Fragrances
Fragrance Ingredient (Methyl atrarate) -> IFRA transparency List
Fragrance
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid; Other Solid; CBI
物理化学的性質
- 融点
- 141 · 141-146 °C (lit.)
- 沸点
- 360.7 · 360.7±22.0 °C(Predicted)
- 比重(密度)
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- 蒸気圧
- 0.002 Pa · 0.002Pa at 24℃
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 外見
- Powder
- 酸解離定数(Pka)
- 8.63 · 8.63±0.28(Predicted)
- 色
- White to off-white
- 臭い (Odor)
- 10 %。コケッシーオークコケ木質フェノール系土っぽい · ジプロピレングリコール中10.00%。コケッシーオークコケ木質フェノール系土っぽい
- においのタイプ
- 苔むした
- 水溶解度
- 18 mg/L · 18mg/L at 24℃
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 90.1% (1537 of 1706) of all reports.
Not Classified
Aggregated GHS information provided per 1706 reports by companies from 6 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester 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)
REACH registered substance: Methyl 2,4-dihydroxy-3,6-dimethylbenzoate (EC: 225-193-0)
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2918 29 00
- risk_code
- 36/37/38
- 化審法
- 新規公示化学物質（2011年3月31日以前届出）
- hazard_code
- Xi
- safety_code
- 26-36
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 23 consumer products that contain Methyl 2,4-dihydroxy-3,6-dimethylbenzoate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester: ACTIVE
応用分野
使用Methyl atratate is used in biological study as role of androgens in inducing distinct response of epithelial-mesenchymal transition factors in human prostate cancer cells.
調製方法
製造方法Methyl 3,6-dimethylresorcylate is prepared by aromatization of corresponding hydroxycyclohexenones, for example, by dehydrogenation with a suitable Nhaloimide.The intermediate hydroxycyclohexenone can be obtained either by reaction of dimethylmalonate with 4-hexen-3-one and 5-chloro-3-hexanone or by reaction of methyl propionylacetate with alkyl crotonate.Another route starts from the corresponding dimethyl-1,3-dihydroxybenzene, which is carboxylated, and the resulting dihydroxymethylbenzoic acid is esterified.
上流・下流製品情報
下流製品
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…