기본 정보
- CAS
7212-44-4- 표준 SMILES
C=CC(C)(O)CCC=C(C)CCC=C(C)C- InChIKey
FQTLCLSUCSAZDY-UHFFFAOYSA-N- 분자식
- C15H26O
- 평균 분자량
- 222.37 g/mol
- 단동위원소 질량
- 222.19836545
개요
See also: Terpinen-4-ol (annotation moved to); Nerolidol (annotation moved to).
이름 및 식별자
- 우선 이름
- 3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
- IUPAC
- 3,7,11-trimethyldodeca-1,6,10-trien-3-ol
- 현지명
- 네롤리톨
- 영어명
- Nerolidol
- 분자식
- C15H26O
- 분자량
- 222.37
이름 및 동의어
3,7,11-Trimethyldodeca-1,6,10-trien-3-olPeruviol(+)-Nerolidol1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-Nerolidol (natural)trans nerolidolNerolidol (Mixture of cis and trans, Stablized with Alpha-tocopherol)Humbertiol?Nerolidol (Mixture of cis and trans, Stablized with a-tocopherol)MFCD000089111,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-; Nerolidol (6CI); 3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol; (+/-)-Nerolidol; FCI 119b; Nerodilol(+/-)-Nerolidol
이름 더 보기
네롤리톨네롤리돌3,7,11-TRIMETHYL-1,6,10-DODECATRIEN-3-OLnerolidoFEMA 2772HuMbertiol1,6,10-dodecatrien-3-ol,3,7,11-trimethyl-FCI-119bNerolidolNerolidoINerolidol
Spectrum_001222SpecPlus_000303(E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-olSpectrum2_001507Spectrum3_001539Spectrum4_001720KBioGR_002080KBioSS_001702
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 269
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point114.00 °C. @ 1.00 mm Hg
Melting Point< 25 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- -75 °C · -75 °C
- 끓는 점
- 114 °C/1 · 114 °C/1 mmHg (lit.)
- 밀도
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- 증기압
- 1 hPa · <1 hPa (20 °C)
- FEMA
- 2772 · 2772 | NEROLIDOL (ISOMER UNSPECIFIED)
- 굴절률
- 20 · n20/D 1.479(lit.)
- 인화점
- 230 °F · 230 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.014 g/L · 0.014g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 14.44 · 14.44±0.29(Predicted)
- 색상
- 약간 노란색으로 맑음
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- JR4977000
- ridadr
- UN 3082 9 / PGIII
- 독성
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- HS 번호
- 29052290
- risk_code
- 36/37/38-50/53
- hazard_code
- Xi,N
- safety_code
- 26-36-61-60
- 기존화학 물질
- 2010-3-4198
- F 고인화성물질
- 10-23
- 자연 발화 온도
- 230 °C
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Sens. 1B
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
응용 분야
개요Nerolidol has a faint, floral odor similar to rose and apple. It is an unusually sweet, fresh, tenacious odor. The natural product can be dextro- or levo-rotatory, whereas the synthetic product is optically inactive; the double bond at positions 6-7 accounts for the cis- and trans-forms.
출처Reported found in over 25 natural sources, including the essential oils of neroli, ylang-ylang, Peru balsam; in currant aroma; also reported in Dalbergia sissoo (60%, dl-), vervain, the distillation water of petitgrain bigarade, Helicrysum italicum, Myrocarpus frondosus and Myrocarpus fastigiatus (80%, d-), Tolu balsam, Acacia farnesiana, orange flower water, Paraguay petitgrain, jasmine, Melaleuca smithii and Melaleuca viridiflora. Also reported found in citrus peel oils and juices, guava, strawberry, peppermint and spearmint oil, pepper, milk powder, hop oil, beer, cognac, white wine, green tea, beans, mushroom, cardamom, rice, dill, corn oil, basil, wort, myrtle leaf, maté and mastic gum oil.
용도Nerolidol is one of the main component in the essential oils from fresh aerial parts of Thymus ciliatus (Lamiaceae). Also, it is a terpene that displays high potency on the contractility of cardiac muscle in guinea pig left atrium. A potential and effective treatment for malaria.
일반 설명Nerolidol is a naturally occurring sesquiterpene found in the essential oils.
제조 방법
1) From Geranylacetone plus Acetylene, followed by reduction of the acetylenic linkage (HotTmann-laRoche process).2) by isolation from Cabreuva oil or other essential oils.
상·하류 제품 정보
상류 원료
관련 반응
9건
화합물 노트
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