基本情報
- CAS
523-47-7- 標準SMILES
CC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1- InChIKey
USDOQCCMRDNVAH-KKUMJFAQSA-N- 分子式
- C15H24
- 平均分子量
- 204.35 g/mol
- 単同位体質量
- 204.18780077
概要
Beta-cadinene is a colorless viscous oil. A constituent of various wood oils such as cade oil, cedarleaf oil.
名称と識別子
- 優先名称
- beta-Cadinene
- IUPAC
- (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
- 現地名
- (1S,4aR,8aS)-1,2,4a,5,8,8a-ヘキサヒドロ-4,7-ジメチル-1-(1-メチルエチル)ナフタレン
- 英語名
- beta-Cadinene
- 分子式
- C15H24
- 分子量
- 204.35
名称と別名
BETA-CADINENECadina-3,9-dieneCadine-3,9-diene523-47-7(-)-beta-CadineneNCI-C56008.beta.-Cadinenebeta-Cadinene, (-)-CCRIS 5894HSDB 4355Z07LA0GY4JNSC 46152
名称をさらに表示
β-カジネン1,2,4aβ,5,8,8aα-ヘキサヒドロ-4,7-ジメチル-1α-イソプロピルナフタレン(1S)-1,2,4aβ,5,8,8aα-ヘキサヒドロ-4,7-ジメチル-1-(1-メチルエチル)ナフタレン(-)-β-カジネン(1S,4aR,8aS)-1,2,4a,5,8,8a-ヘキサヒドロ-4,7-ジメチル-1-(1-メチルエチル)ナフタレンカジナ-3,9-ジエン(1S,4aR,8aS)-4,7-ジメチル-1-(プロパン-2-イル)-1,2,4a,5,8,8a-ヘキサヒドロナフタレンNaphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-cadinenesBETA-CARDININE(1S,4aR,8aS)-1-isopropyl-4,7-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene(1S)-1,2,4aβ,5,8,8aα-Hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthalene(1S,4aR,8aS)-1,2,4a,5,8,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthalene
CADINENE, BETA-NSC-46152BETA-CADINENE [HSDB].BETA.-CADINENE [MI]DTXSID0024713CHEBI:27723(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthaleneNaphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S,4aR,8aS)-
物性
構造計算による物性
- XLogP
- 4
- 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
- 1
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 293
実験および物理化学的性質
Chemical ClassesBiological Agents -> Wood Dusts & Extracts
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
OdorSLIGHT PLEASANT ODOR
Density
0.9239 at 68 °F (NTP, 1992) - Less dense than water; will float
0.9239 AT 20 °C/4 °C
0.919-0.925
Color/FormOIL
Solubility
less than 0.1 mg/mL at 64 °F (NTP, 1992)
INSOLUBLE IN WATER; SLIGHTLY SOLUBLE IN ALCOHOL; SOLUBLE IN ACETONE, PETROLEUM ETHER, HOT CHLOROFORM
0.08 mg/L @ 18C (exp)
Insoluble in water
Soluble (in ethanol)
Flash Pointgreater than 230 °F (NTP, 1992)
Boiling Point
525 °F at 760 mmHg ; 300 °F at 20 mmHg (NTP, 1992)
124 °C AT 9 MM HG
273.00 to 276.00 °C. @ 760.00 mm Hg
124 °C (9 mm Hg)
Refractive Index
INDEX OF REFRACTION: 1.5059 AT 20 °C/D; SPECIFIC OPTICAL ROTATION: -251 DEG AT 20 °C/D
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。
危険有害性情報
Fire HazardsThis compound is combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound is an eye irritant. (NTP, 1992)
Hazards Summary
10% in petrolatum produced no skin irritation or sensitization in 25 volunteers; Cadinene: LD50 oral (rat) > 5,000 mg/kg; LD50 dermal (rabbit) > 5,000 mg/kg; Emergency treatment: Essential oils; Essential oils can cause CNS depression and aspiration pneumonia after ingestion; Commercial products of essential oils usually contain concentrations of 1% to 20%, and a potentially toxic exposure is 5-15 mL; [HSDB] An eye irritant; [CAMEO] Safe when used as a flavoring agent in food; [JECFA]
Reactive GroupHydrocarbons, Aliphatic Unsaturated
Reactivity ProfileBETA-CADINENE is a sesquiterpene. May react vigorously with strong oxidizing agents. Can react exothermically with reducing agents to release gaseous hydrogen.
Air and Water ReactionsInsoluble in water.
安全と保護具
Fire FightingFires involving this compound should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Uses
Used in fragrances and flavors; [HSDB] Found in cade oil and cedarleaf oil (wood oils); [CAMEO]
IN FRAGRANCES /CADINENE/
SYNTHETIC FLAVOR INGREDIENT /CADINENE/
Methods of Manufacturing
CAMPBELL, SOFFER; J AM CHEM SOC 64: 417 (1942); CAMPBELL ET AL; J AM CHEM SOC 64: 425 (1942); RAO ET AL, TETRAHEDRON LETTERS 27: 27 (1960); HEROUT ET AL; COLL CZECH CHEM COMMUN 31: 3012 (1966). SYNTHESIS: SOFFER, GUNAY; TETRAHEDRON LETTERS 1355 (1965). /CADINENES/
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
IN PUBLIC USE SINCE THE 1950S. USE IN FRAGRANCES IN THE USA AMOUNTS TO LESS THAN 4000 POUNDS/YEAR. /CADINENE/
CONCENTRATION IN FINAL PRODUCT (%): SOAP: USUAL 0.01, MAX 0.05; DETERGENT: USUAL 0.001, MAX 0.005; CREAMS, LOTIONS: USUAL 0.01, MAX 0.05; PERFUME: USUAL 0.04, MAX 0.5 /CADINENE/
応用分野
一般的な説明Colorless viscous oil. A constituent of various wood oils such as cade oil, cedarleaf oil.
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