基本情報
- CAS
13466-78-9- 標準SMILES
CC1=CCC2C(C1)C2(C)C- InChIKey
BQOFWKZOCNGFEC-UHFFFAOYSA-N- 分子式
- C10H16
- 平均分子量
- 136.23 g/mol
- 単同位体質量
- 136.12520051
概要
Carene is a colorless liquid with a sweet, turpentine-like odor. Floats on water. (USCG, 1999)
名称と識別子
- 優先名称
- 3-Carene
- IUPAC
- 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
- 現地名
- (+)-3-カレン
- 英語名
- 3-Carene
- 分子式
- C10H16
- 分子量
- 136.23
名称と別名
3-Carene13466-78-93,7,7-Trimethylbicyclo[4.1.0]hept-3-eneDelta-3-CareneDELTA3-CareneBicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-DTXSID40474623-KarenS-3-CareneDelta(3)-Carene3-Norcarene, 3,7,7-trimethyl-3,7,7-Trimethylbicyclo(4.1.0)hept-3-ene
名称をさらに表示
(+)-3-カレンカラ-3-エン3,7,7-トリメチルビシクロ[4.1.0]ヘプタ-3-エン3,7,7-トリメチル-3-ノルカレンδ3-カレンδ-3-カレン3-カレン(+)-カラ-3-エン4,7,7-トリメチル-3-ノルカレン3,7,7-トリメチルビシクロ[4.1.0]ヘプテン-3３カレンカレン, Δ-3-(-)-3-カレンδ-3-Carene3-Carene, stabilized, 90%DELTA-CARENED-CARENEFEMA 3821delta-3-CARENE, NATURAL
DTXCID2027462FEMA NO. 3821Bicyclo(4.1.0)hept-3-ene, 3,7,7-trimethyl-RefChem:25860236-719-3H2M15SNR6NCareneCar-3-ene
データベース識別子
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 0
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 186
実験および物理化学的性質
Chemical ClassesBiological Agents -> Terpenes
FragrancesFragrance Ingredient (delta-3-Carene) -> IFRA transparency List
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
LogP
4.38
4.38
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.86 at 68 °F (USCG, 1999) - Less dense than water; will float
0.860-0.868
0.86
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in benzene, pet ether
Slightly soluble (in ethanol)
Boiling Point
338 °F at 760 mmHg (USCG, 1999)
169.00 to 174.00 °C. @ 705.00 mm Hg
169-174 °C
175-178 °C
Melting Point< 25 °C
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1766) of reports.
Danger
H226 (97.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P321, P331, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1766 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
危険有害性情報
Regulatory Information
Chemical: Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-
Regulation (EC) No 1831/2003 (amended)
Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Bicyclo[4.1.0]hept-3-ene, 3,7,7-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)
2007/442
Bicyclo4.1.0hept-3-ene, 3,7,7-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-: Human health tier II assessment
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsInhalation causes headache, confusion, respiratory distress. Ingestion irritates entire digestive system and may injure kidneys; if liquid enters lungs, it causes severe pneumonitis. Contact with eyes or skin causes irritation. (USCG, 1999)
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Uses
Used as an intermediate and solvent; [Hawley] One of the major components of turpentine; [ACGIH]
Painting (Solvents) [Category: Paint]
U.S. Production2023: <50,000 lb
Industry UsesIntermediates
Household ProductsInformation on 34 consumer products that contain 3-Carene in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-: ACTIVE
応用分野
説明Hydroperoxides of Δ-3-carene are allergens contained in turpentine. Occupational exposure occurs in painters, varnishers, or in ceramic decoration. The percentage of Δ-3-Carene is higher in Indonesian turpentine than in Portugese.
天然物の起源Reported present in basil oil, bell pepper, bilberry, black currant berry juice and buds, fennel oil, grapefruit juice, kumquat peel oil, lemon peel oil, lime peel oil (cold pressed and distilled), lovage seed, mandarin peel oil, orange juice, orange peel oil, orange (bitter) peel oil, tangerine peel oil and other natural products.
使用Solvent, intermediate. 3-Carene is a mutagenic compound that may be found in the fumes of heating freshly cut spruce and birch chips. 3-Carene is also found i many esential oils and it inhibits acetylcholinesterase activity.
関連反応
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化合物ノート
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