基本情報
- CAS
1686-14-2- 標準SMILES
CC1(C)C2CC3OC3(C)C1C2- InChIKey
NQFUSWIGRKFAHK-UHFFFAOYSA-N- 分子式
- C10H16O
- 平均分子量
- 152.23 g/mol
- 単同位体質量
- 152.12011513
概要
Alpha-pinene oxide is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene.
名称と識別子
- 優先名称
- alpha-Pinene oxide
- IUPAC
- 2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
- 現地名
- α-ピネン オキシド
- 英語名
- alpha-Pinene oxide
- 分子式
- C10H16O
- 分子量
- 152.23
名称と別名
alpha-Pinene oxide1686-14-22-Pinene oxide3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-Alpha-pinane oxideDTXSID5051781CHEBI:290603-Oxatricyclo(4.1.1.02,4)octane, 2,7,7-trimethyl-RefChem:555928DTXCID4030336216-869-6250-938-1
名称をさらに表示
α-ピネン オキシドα-ピネンオキシドα-ピネンエポキシドピネンオキシド酸化α-ピネン2,7,7-トリメチル-3-オキサトリシクロ[4.1.1.02,4]オクタン2,3-エポキシ-2,6,6-トリメチルビシクロ[3.1.1]ヘプタン2,6,6-トリメチル-2,3-エポキシビシクロ[3.1.1]ヘプタン2,3-エポキシピナンα-ピネンオキサイドピネンオキシド, Α-3-Oxatricyclo[4.1.1.0(2,4)]octane, 2,7,7-trimethyl-Nsc56092-pineneoxideα-Epoxypinanea-PineneOxideAURORA KA-478α-pineneoxide2,3-epoxy-pinan
2,3-Epoxypinanealpha-Pinene epoxidePinane, 2,3-epoxy-Pinene oxidea-Pinene Oxidealpha-Pineneoxide2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane.alpha.-Pinene oxide
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 12.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 221
実験および物理化学的性質
SpringerMaterials PropertiesSchoenflies notation
LogP2.01
Physical DescriptionSolid
物理化学的性質
- 沸点
- 102 · 102-103 °C/50 mmHg (lit.)
- 比重(密度)
- 0.964 g/mL · 0.964 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.469(lit.)
- 闪点
- 150 °F · 150 °F
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- クロロホルム（少量）、ジクロロメタン（少量）、エタノール（少量）
- 外見
- 油
- 色
- 無色
- 比重
- 0.97 · 0.97
- Henry's Law Constant
- 2.3 · 2.3×10-2 mol/(m3Pa) at 25℃, Fichan et al. (1999)
- 安定性
- 湿気に敏感
- InChI
- 1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8,10/m1/s1
- InChIKey
- NQFUSWIGRKFAHK-BGPATTHWSA-N
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.8% (1 of 36) of reports.
Warning
H302 (91.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 36 reports by companies from 5 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-
REACH registered substance: 2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (EC: 216-869-6)
3-Oxatricyclo4.1.1.02,4octane, 2,7,7-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (91.7%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TK4565000
- ridadr
- 2810
- hs_code
- 2910.90.9100
- 化審法
- (4)-616
- 消防法
- 危-4-2-III
- hazard_class
- 6.1
- packing_group
- III
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Tissue LocationsEpidermis
Cellular LocationsCytoplasm
用途と製造
General Manufacturing Information3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用An industrially important reaction of optically active a-pinene oxide is rearrangement to campholene aldehyde (e.g., in the presence of zinc bromide). Subsequent aldol condensation with lower aliphatic aldehydes or ketones (e.g., propionaldehyde, butyraldehyde, or acetone) provides unsaturated aldehydes or ketones that can be reduced to the corresponding saturated alcohols. These are used in the fragrance industry as a sandalwood scent.
調製方法
製造方法a-Pinene oxide is prepared industrially by using percarboxylic acid. Processes based on air oxidation are also known.
上流・下流製品情報
下流製品
サプライヤー76 社
梯希爱(上海)化成工业发展有限公司
関連反応
12 件
化合物ノート
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