기본 정보
- 표준 SMILES
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C- InChIKey
NFWKVWVWBFBAOV-MISYRCLQSA-N- 분자식
- C20H28O2
- 평균 분자량
- 300.4 g/mol
- 단동위원소 질량
- 300.20893013
이름 및 식별자
- 우선 이름
- Dehydroabietic Acid
- IUPAC
- (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- 현지명
- 데하이드로아비에트산
- 영어명
- Dehydroabietic acid
- 분자식
- C20H28O2
- 분자량
- 300.44
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1740-19-8- PubChem CID
- 94391
- DTXSID
DTXSID8022163- ChEMBL
CHEMBL12850- ChEBI
CHEBI:29571- UNII
- 0S5XP6S3AU
- EC Number
- 217-102-8
- Nikkaji
- J12.735C
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 443
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 174 · 174-176℃
- 끓는 점
- 394.13 °C · 394.13°C (rough estimate)
- 밀도
- 1.058 · 1.058
- 굴절률
- 1.5404 · 1.5404 (estimate)
- 저장 조건
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 10 mg/ml
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.66 · 4.66±0.40(Predicted)
- 색상
- White to yellow
- 주요 응용
- 대사체학비타민, 기능성 식품 및 천연 제품
- 화장품 원료 기능
- 항산화제
- InChI
- InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
- InChIKey
- NFWKVWVWBFBAOV-UHFFFAOYSA-N
- SMILES
- [C@@]1(C)(C(O)=O)[C@@]2([H])[C@@](C)(C3=C(CC2)C=C(C(C)C)C=C3)CCC1
- LogP
- 6.12 · 6.120 (est)
- EPA
- Dehydroabietic acid (1740-19-8)
화학적 성질
White Solid or Colorless needle crystal, Slightly soluble in water, soluble in methanol, ethanol, DMSO and other organic solvents. It is an abietane diterpenic resin acid that is obtained from Pinus resin.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 28.1% (195 of 694) of reports.
Warning
H302 (65.9%): 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 694 reports by companies from 8 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 195 of 694 reports by companies.;There are 7 notifications provided by 499 of 694 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- 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)
규제 정보
Regulatory Information
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- 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)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1 / PGIII
- HS 번호
- 29161900
- risk_code
- 25-50
- hazard_code
- T,N
- safety_code
- 45-61
- 위험 등급
- 6.1
- 기존화학 물질
- 2005-3-3218
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing;Printing Ink Manufacturing
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-: ACTIVE
응용 분야
용도Dehydroabietic Acid is a resin acid found commonly in rosin. Dehydroabietic Acid is used in rosin-type nucleating agent for polypropylene (PP). Dehydroabietic Acid is used commonly in the synthesis of surfactants, antioxidants and chiral catalysts.
공급사50 곳
추가 설명
정의ChEBI: Dehydroabietic acid is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It derives from an abietic acid. It is a conjugate acid of a dehydroabietate.
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