methyl 2,4-dihydroxy-3,6-dimethylbenzoate

• ChemBase编号: 119528
• 分子式: C10H12O4
• 平均质量: 196.19988
• 单一同位素质量: 196.07355886
• SMILES: c1(c(c(c(cc1C)O)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)cc(c(c1O)C)O
• InChI: InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
• InChIKey: UUQHKWMIDYRWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,4-dihydroxy-3,6-dimethylbenzoate
• IUPAC传统名: methyl 2,4-dihydroxy-3,6-dimethylbenzoate
• 别名: 2,4-二羟基-3,6-二甲基苯甲酸甲酯; Methyl atratate; methyl 2,4-dihydroxy-3,6-dimethylbenzoate; Methyl atratate; Verymoss; Evernilox; Rionyl; Evernyl; Veramoss; Orsellinate-Beta-methyl; Atraric acid

登记号

• CAS号: 4707-47-5
• EC号: 225-193-0
• MDL号: MFCD00157202
• PubChem SID: 162107646; 24902094
• PubChem CID: 78435
• Flavis Number: 9.623

理论计算性质

• Acid pKa: 9.107985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0463285
• LogD (pH = 7.4): 3.0380628
• Log P: 3.0464349
• 摩尔折射率: 52.1275 cm^3
• 极化性: 19.533264 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder
• 熔点: 141-146 °C(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98%; 98%
• 生物来源: Major odoriferous constit. of oakmoss Evernia prunastri. Also found in Xylosma velutina, Dianella revoluta, Parmelia nepalensis and Parmelia tinctorum
• 应用领域: Antibacterial; Flavor and fragrance agent; Fungicide; Used in perfumery
• Empirical Formula (Hill Notation): C10H12O4

详细说明

Sigma Aldrich - W523305

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

参考文献

• 1. Ingolfsdottir K, Bloomfield SF, Hylands PJ.In vitro evaluation of the antimicrobial activity of lichen metabolites as potential preservatives. Antimicrob Agents Chemother. 1985 Aug;28(2):289-92.
• 2. S. Malhotra, R. Subban & A. Singh Lichens- Role in Traditional Medicine and Drug Discovery. The Internet Journal of Alternative Medicine. 2008 Volume 5 Number 2