기본 정보
- CAS
523-47-7- 표준 SMILES
CC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1- InChIKey
USDOQCCMRDNVAH-KKUMJFAQSA-N- 분자식
- C15H24
- 평균 분자량
- 204.35 g/mol
- 단동위원소 질량
- 204.18780077
개요
Beta-cadinene is a colorless viscous oil. A constituent of various wood oils such as cade oil, cedarleaf oil.
이름 및 식별자
- 우선 이름
- beta-Cadinene
- IUPAC
- (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
- 현지명
- 베타카디넨
- 영어명
- beta-Cadinene
- 분자식
- C15H24
- 분자량
- 204.35
이름 및 동의어
BETA-CADINENECadina-3,9-dieneCadine-3,9-diene523-47-7(-)-beta-CadineneNCI-C56008.beta.-Cadinenebeta-Cadinene, (-)-CCRIS 5894HSDB 4355Z07LA0GY4JNSC 46152
이름 더 보기
베타카디넨Naphthalene, 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)-
데이터베이스 식별자
- CAS
523-47-7、5951-61-1- PubChem CID
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 293
실험 및 물리화학적 성질
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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
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.
안전 및 보호
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
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
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/
응용 분야
일반 설명Colorless viscous oil. A constituent of various wood oils such as cade oil, cedarleaf oil.
공급사1 곳
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
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