基本情報
- CAS
1504-55-8- 標準SMILES
CC(=Cc1ccccc1)CO- InChIKey
LLNAMUJRIZIXHF-UHFFFAOYSA-N- 分子式
- C10H12O
- 平均分子量
- 148.2 g/mol
- 単同位体質量
- 148.088815
名称と識別子
- 優先名称
- 2-Methyl-3-phenyl-2-propen-1-ol
- IUPAC
- 2-methyl-3-phenylprop-2-en-1-ol
- 現地名
- 2-メチル-3-フェニル-2-プロペン-1-オール
- 英語名
- 2-Methyl-3-phenyl-2-propen-1-ol
- 分子式
- C10H12O
- 分子量
- 148.2
名称と別名
名称をさらに表示
データベース識別子
- CAS
1504-55-8- PubChem CID
- 560879
- DTXSID
DTXSID1061738- EC Number
- 216-128-7
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 132
物理化学的性質
- 融点
- 24 · 24-25 °C(Solv: ligroine (8032-32-4))
- 沸点
- 77 °C0.1 · 77 °C0.1 mm Hg(lit.)
- 比重(密度)
- 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.572(lit.)
- 闪点
- 230 °F · >230 °F
- 溶解性
- Almost insoluble in water, soluble in alcohol and oils.
- 酸解離定数(Pka)
- 14 · 14+-.0.10(Predicted)
- 外見
- powder to lump to clear liquid
- 色
- White or Colorless to Light yellow
- 臭い (Odor)
- 100 %で。スイートバルサム · 100.00%で。スイートバルサム フローラル オリエンタル エゴノキ
- においのタイプ
- バルサミコ
- 化粧品成分の機能
- 香料
- InChI
- 1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7,11H,8H2,1H3/b9-7+
- InChIKey
- LLNAMUJRIZIXHF-VQHVLOKHSA-N
- SMILES
- [H]\C(=C(\C)CO)c1ccccc1
- LogP
- 1.929 · 1.929 (est)
- EPAの化学物質情報
- 2 · 2-Propen-1-ol, 2-methyl-3-phenyl- (1504-55-8)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 13.8% (22 of 159) of reports.
Warning
H315 (85.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (32.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (24.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 159 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 22 of 159 reports by companies.;There are 6 notifications provided by 137 of 159 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 2-Propen-1-ol, 2-methyl-3-phenyl-
2-Propen-1-ol, 2-methyl-3-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
法規制情報
Regulatory Information
Chemical: 2-Propen-1-ol, 2-methyl-3-phenyl-
2-Propen-1-ol, 2-methyl-3-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GE2340000
- 毒性
- The acute oral LD50 in rats was reported as 2.4 ml/kg (1.9-3.0 ml/kg) (Levenstein, 1974). The acute dermal LD50 in rabbits exceeded 5 g/kg (Levenstein, 1974).
- hs_code
- 2906290090
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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
用途と製造
応用分野
天然物の起源Has apparently not been reported to occur in nature
使用trans-2-Methyl-3-phenyl-2-propen-1-ol was used in the preparation of 5-methyl-4-phenyl-5-hexen-2-one.
調製方法
製造方法By selective hydrogenation of methylcinnamic aldehyde
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