Heptadecanoic Acid
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기본 정보
- CAS
506-12-7- 표준 SMILES
CCCCCCCCCCCCCCCCC(=O)O- InChIKey
KEMQGTRYUADPNZ-UHFFFAOYSA-N- 분자식
- C17H34O2
- 평균 분자량
- 270.5 g/mol
- 단동위원소 질량
- 270.25588033
개요
Heptadecanoic acid is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.
이름 및 식별자
- 우선 이름
- Heptadecanoic Acid
- IUPAC
- heptadecanoic acid
- 영어명
- Heptadecanoic acid
- 분자식
- C17H34O2
- 분자량
- 0
이름 및 동의어
HEPTADECANOIC ACID506-12-7Margaric acidn-Heptadecanoic acidMargarinic acidn-Heptadecylic acidn-Heptadecoic acidHeptadecylic acidC17:0V987Y9OZ8LDTXSID5021596NSC-3743
이름 더 보기
CHEBI:32365fatty acid 17:0RefChem:922841DTXCID201596208-027-1MFCD00002751Normal-heptadecanoic acidFA 17:0
데이터베이스 식별자
- CAS
506-12-7、63399-94-0、67701-03-5、68424-37-3- PubChem CID
- 10465
- DTXSID
DTXSID5021596- ChEMBL
CHEMBL1172910- ChEBI
CHEBI:32365- UNII
- V987Y9OZ8L
- EC Number
- 208-027-1、264-123-3
- Nikkaji
- J43.341A
물성
구조 계산 물성보충 중
- XLogP
- 6.9
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 190
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Fatty Acids and Fats
Lipids
Lipids -> Unambiguous Lipids
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]
SpringerMaterials PropertiesBoiling point
Solubility4.2 mg/L @ 25 °C (exp)
Boiling Point363.00 to 364.00 °C. @ 760.00 mm Hg
Melting Point61.3 °C
Physical Description
Liquid; Other Solid
Solid; [Merck Index]
Solid
Collision Cross Section
173.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
173.41 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
173.49 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
170.78 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
172.8 Ų [M-H]-
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 57.1% (80 of 140) of all reports.
Warning
H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 140 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Heptadecanoic acid
Heptadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptadecanoic acid 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)
Restricted substance: Lead(2+) heptadecanoate
Heptadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptadecanoic acid: Human health tier I assessment
Hazards SummaryCauses convulsions in intravenous lethal-dose studies of mice (LD50 = 36 mg/kg); [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
EPA Safer ChemicalChemical: Heptadecanoic acid
Hazard Classes and CategoriesSkin Irrit. 2 (42.9%)
화학 및 산업
약리 정보
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
용도 및 제조
U.S. Production2023: 5,000,000 - <10,000,000 lb
Consumer UsesSoil amendments (fertilizers)
Industry UsesBinder
Use Classification
EPA Safer Chemical Functional Use Classes -> Surfactants
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Heptadecanoic acid: ACTIVE
관련 반응
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