피메리산

피메리산 · 피멜산 · HEPTANEDIOIC ACID · Pimelate · PimeL · heptanedioate · 6-carboxyhexanoate · 1,5-PENTANEDICARBOXYLIC ACID

식별자 및 물리적 특성

CAS No.	111-16-0
분자식	C7H12O4
평균 분자량	160.17 g/mol
단동위원소 질량	160.07355886 g/mol
SMILES	O=C(O)CCCCCC(=O)O
InChIKey	WLJVNTCWHIRURA-UHFFFAOYSA-N
PubChem CID	385
ChEMBL	CHEMBL1235351
ChEBI	CHEBI:30531
EC No.	203-840-8
DTXSID	DTXSID5021598
현지명	피메리산

화학 및 물리적 성질

XLogP	0.5
극성 표면적	74.6
수소 결합 공여자 수	2
수소 결합 수용자 수	4
회전 가능 결합 수	6
무거운 원자 수	11
형식 전하	0
복잡도	125
물질 분류	Other Classes -> Organic Acids
의약품	Pharmaceuticals -> Listed in ZINC15
지질	Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials Properties	Boiling point
LogP(분배 계수)	0.61
Plasticizers	Plasticizer
용해도	50.0 mg/mL에탄올: 0.1 g/mL, 투명하거나 매우 희미하게 흐릿함
끓는 점	342.00 °C. @ 760.00 mm Hg212 °C10 mm Hg(lit.)
녹는점	103 - 106 °C103-105 °C(lit.)
Physical Description	Other Solid[Merck Index] White powder[Alfa Aesar MSDS]
Dissociation Constants	4.51 (at 25 °C)
Collision Cross Section	129.29 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]130.9 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]134.7 Å² [M-2H+Na]-
밀도	1,329 g/cm3
굴절률	1.4352 (estimate)
인화점	212°C/10mm
저장 조건	Store below +30°C.
물리적 상태	가루
pKa(산도 계수)	4.71(at 25℃)
색상	흰색에서 약간 베이지색
pH	3.77(1 mM solution)3.25(10 mM solution)2.74(100 mM solution)
용해도	25g/L(13℃)
Merck	14,7431
BRN	1210024
헨리 상수	2.6×107 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
안정성	안정적인. 산화제, 염기와 호환되지 않습니다. 타기 쉬운.
화장품 원료 기능	가소제
InChI	1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey	WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES	OC(=O)CCCCCC(O)=O
LogP(분배 계수)	0.610
NIST	Heptanedioic acid(111-16-0)
EPA	Heptanedioic acid (111-16-0)

화학적 성질

white solid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 3.9% (7 of 179) of reports.WarningH315 (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.
규제 정보	Chemical: Heptanedioic acidHeptanedioic 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/23725Pimelic acid: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
유해성 요약	A skin and strong eye irritant[Alfa Aesar MSDS]
Hazard Classes and Categories	Skin Irrit. 2 (27.9%)
수질 위해 등급(WGK)	2
TSCA 등재 상태	TSCA listed
RTECS 번호	TK3677000
독성	LD50 orally in Rabbit: 7000 mg/kg
관세 코드	29171990
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36
기존화학 물질	KE-18272
위험 참고 사항	Irritant

용도

개요

Pimelic 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.

용도

The major uses of pimelic acid are in plasticizers and polymers.