識別子と物理属性
| CAS No. | 99-85-4 |
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| 分子式 | C10H16 |
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| 平均分子量 | 136.23 g/mol |
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| 単同位体質量 | 136.12520051 g/mol |
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| SMILES | CC1=CCC(C(C)C)=CC1 |
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| InChIKey | YKFLAYDHMOASIY-UHFFFAOYSA-N |
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| PubChem CID | 7461 |
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| ChEMBL | CHEMBL449693 |
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| ChEBI | CHEBI:10577 |
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| EC No. | 202-794-6 |
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| DTXSID | DTXSID6041210 |
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化学・物理的性質
| XLogP | 2.8 |
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| 極性表面積 | 0 |
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| 水素結合供与体数 | 0 |
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| 水素結合受容体数 | 0 |
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| 回転可能結合数 | 1 |
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| 重原子数 | 10 |
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| 形式電荷 | 0 |
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| 複雑度 | 170 |
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| 物質分類 | Biological Agents -> Terpenes |
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| 脂質 | Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102] |
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| SpringerMaterials Properties | Density |
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| 香料 | Fragrance Ingredient (p-Mentha-1,4-diene) -> IFRA transparency List |
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| LogP（分配係数） | 4.50 |
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| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| 密度 | 0.841-0.8450.849 g/cm3 |
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| 香味料 | EU Flavoring substances |
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| 溶解度 | 0.00868 mg/mL at 22 °CInsoluble in watersoluble in most fixed oilsSoluble (in ethanol) |
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| 沸点 | 181.00 to 183.00 °C. @ 760.00 mm Hg182 °C183 °C |
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| 融点 | -10 °C |
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| 蒸気圧 | 1.09 [mmHg] |
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安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.1% (3 of 2186) of reports.DangerH226 (99.4%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2186 reports by companies from 29 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Chemical: 1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- 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: p-mentha-1,4-diene (EC: 202-794-6)gamma-Terpinene: Does not have an individual approval but may be used under an appropriate group standard |
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| その他の安全情報 | IMAP assessments - Terpinene, terpinolene and phellandrene: Human health tier II assessment |
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| 有害性の概要 | A moderate skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] See Terpinolene. See TERPENES. |
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| Hazard Classes and Categories | Flam. Liq. 3 (99.4%)Aspiration hazard - category 1 |
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| 有害作用 | Neurotoxin - Acute solvent syndrome |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| 注意喚起語 | 警告 |
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| 危険有害性情報 | コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H226 |
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