識別子と物理属性
| CAS No. | 78-59-1 |
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| 分子式 | C9H14O |
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| 平均分子量 | 138.21 g/mol |
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| 単同位体質量 | 138.10446507 g/mol |
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| SMILES | CC1=CC(=O)CC(C)(C)C1 |
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| InChIKey | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
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| PubChem CID | 6544 |
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| ChEMBL | CHEMBL1882894 |
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| ChEBI | CHEBI:34800 |
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| EC No. | 201-126-0 |
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| DTXSID | DTXSID8020759 |
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化学・物理的性質
| XLogP | 1.6 |
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| 極性表面積 | 17.1 |
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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 | 1 |
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| 回転可能結合数 | 0 |
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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 | 187 |
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| LogP（分配係数） | log Kow = 1.701.67 |
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| 臭い | Peppermint-like odorCamphor-like |
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| 密度 | 0.921 at 77 °F (USCG, 1999) - Less dense than waterwill float0.9255 @ 20 °CBulk density: 7.7 lb/gal @ 20 °CRelative density (water = 1): 0.920.919-0.9270.9255 g/cm3 |
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| Viscosity | 2.62 cP @ 20 °C |
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| Color/Form | Water-white liquidColorless to white-liquid.Clear liquid |
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| 溶解度 | 0.1 to 1 mg/mL at 64 °F (NTP, 1992)Soluble in ether, acetone, alcoholHas high solvent power for vinyl resins, cellulose esters, ether, and many substances soluble with difficulty in other solvents.In water, 12,000 mg/l @ 25 °C.12 mg/mL at 25 °CSolubility in water, g/100ml at 25 °C: 1.2 |
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| 引火点 | 184 °F (NTP, 1992)84 °C184 °F (84 °C) CLOSED CUP84 °C c.c. |
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| 沸点 | 419.4 °F at 760 mmHg (NTP, 1992)215.32 °C213.00 to 215.00 °C. @ 760.00 mm Hg215 °C213-215 °C |
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| 融点 | 18 °F (NTP, 1992)-8.1 °C-8 °C17 °F |
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| 蒸気密度 | 4.77 (NTP, 1992) - Heavier than airwill sink (Relative to Air)4.77 (Air= 1)Relative vapor density (air = 1): 4.8 |
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| 臭気閾値 | Odor Threshold Low: 0.19 [ppm]Odor Threshold High: 0.53 [ppm]Detection odor threshold from AIHA (mean = 0.19 ppm)Odor detection in air= 2.00 ppm. Purity not specified.Odor recognition in air= 5.40 ppm. Purity not specified.1 mg/cu m (odor low)50 mg/cu m (odor high) |
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| 蒸気圧 | 0.2 mmHg at 68 °F1 mmHg at 100 °F (NTP, 1992)0.43 [mmHg]0.438 mm Hg @ 25 °CVapor pressure, Pa at 20 °C: 400.3 mmHg0.75 [mm Hg] @33.1 °C |
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安全性と法規制
| GHS 分類 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]H312: Harmful in contact with skin [Warning Acute toxicity, dermal]H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H351: Suspected of causing cancer [Warning Carcinogenicity]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 2220) of reports. |
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| 規制情報 | Chemical: 2-Cyclohexen-1-one, 3,5,5-trimethyl-Hazard Traits - CarcinogenicityDermatotoxicityDevelopmental ToxicityHepatotoxicity and Digestive System ToxicityNeurotoxicityRespiratory ToxicityAuthoritative List - CA TACsCWA 303(c)CWA 303(d)IARC Carcinogens - 2BOEHHA RELsReport - regardless of intended function of ingredient in the productRegulation (EC) No 1831/2003 (amended)2-Cyclohexen-1-one, 3,5,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Cyclohexen-1-one, 3,5,5-trimethyl- 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)Status: Active Update: 09-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/31888Status: Active Update: 24-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/145272-Cyclohexen-1-one, 3,5,5-trimethyl-: HSNO Approval: HSR001178 Approved with controls |
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| その他の安全情報 | IMAP assessments - 2-Cyclohexen-1-one, 3,5,5-trimethyl-: Human health tier II assessmentIMAP assessments - 2-Cyclohexen-1-one, 3,5,5-trimethyl-: Environment tier I assessment |
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| 輸送ラベル（DOT） |
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