기본 정보
- CAS
111-16-0- 표준 SMILES
O=C(O)CCCCCC(=O)O- InChIKey
WLJVNTCWHIRURA-UHFFFAOYSA-N- 분자식
- C7H12O4
- 평균 분자량
- 160.17 g/mol
- 단동위원소 질량
- 160.07355886
개요
Pimelic acid is an alpha,-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a pimelate and a pimelate(1-).
이름 및 식별자
- 우선 이름
- Pimelic Acid
- IUPAC
- heptanedioic acid
- 현지명
- 피메리산
- 영어명
- Pimelic acid
- 분자식
- C7H12O4
- 분자량
- 160.17
이름 및 동의어
pimelic acidHeptanedioic acid111-16-01,5-Pentanedicarboxylic acidPileric acidHeptandioic acidDTXSID5021598BZQ96WX25FNSC-30112DTXCID001598CHEBI:30531Acid, Pimelic
이름 더 보기
피메리산피멜산피멜산PimeLheptanedioatePiMelic acipilericacidDimelic acid
RefChem:863290203-840-8pimelateHeptane-1,7-dioic acid6-carboxyhexanoate1,7-Heptanedioic acidMFCD000044251,7-Heptanedioate
데이터베이스 식별자
- CAS
111-16-0- PubChem CID
- 385
- DTXSID
DTXSID5021598- ChEMBL
CHEMBL1235351- ChEBI
CHEBI:30531- UNII
- BZQ96WX25F
- EC Number
- 203-840-8
- Nikkaji
- J5.105E
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 125
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesBoiling point
LogP
0.61
0.61
PlasticizersPlasticizer
Solubility50.0 mg/mL
Boiling Point342.00 °C. @ 760.00 mm Hg
Melting Point103 - 106 °C
Physical Description
Other Solid
Solid; [Merck Index] White powder; [Alfa Aesar MSDS]
Solid
Dissociation Constants4.51 (at 25 °C)
Collision Cross Section
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 3.9% (7 of 179) of reports.
Warning
H315 (27.9%): 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 179 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Heptanedioic acid
Heptanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanedioic 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)
Status: Active Update: 27-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23725
Pimelic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (27.9%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TK3677000
- 독성
- LD50 orally in Rabbit: 7000 mg/kg
- HS 번호
- 29171990
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesPlasticizer
General Manufacturing Information
Petroleum Lubricating Oil and Grease Manufacturing
Heptanedioic acid: ACTIVE
응용 분야
개요Pimelic acid is the organic compound with the formula HO2C(CH2)5CO2H which has been synthesized from cyclohexanone and from salicylic acid. In the former route, the additional carbon is supplied by dimethyloxalate, which reacts with the enolate.This acid (heptanedioic acid), from the Greek pimelh (pimele fat), as adipic acid, was isolated from oxidized fats. It was obtained in 1884 by Ganttner F et al. as a product of ricinoleic acid (hydroxylated oleic acid) from castor oil.
용도The major uses of pimelic acid are in plasticizers and polymers.
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