12-히드록시도데칸산

12-Hydroxydodecanoic Acid

HCID 79034CAS 505-95-3

기본 정보

표준 SMILES: O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
분자식: C12H24O3
평균 분자량: 216.32 g/mol
단동위원소 질량: 216.17254463

개요

12-hydroxylauric acid is a medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has a role as a human metabolite. It is functionally related to a dodecanoic acid. It is a conjugate acid of a 12-hydroxylaurate.

이름 및 식별자

우선 이름: 12-Hydroxydodecanoic Acid
IUPAC: 12-hydroxydodecanoic acid
현지명: 12-히드록시도데칸산
영어명: 12-Hydroxydodecanoic acid
분자식: C12H24O3
분자량: 216.32

이름 및 동의어

12-Hydroxydodecanoic acid505-95-312-hydroxylauric acidomega-hydroxylauric acidCHEBI:39567SUH3LR2K9DDTXSID90198521NSC-159293NSC-664211RefChem:437341DTXCID50121012208-025-0

이름 더 보기

12-하이드록시도데칸산12-히드록시도데칸산12-하이드록시옥시도데카노익산12-hydroxydodecanic acid12-Hydroxydodecanoic acid 97%12-Hydroxydodecanoic acid - [H94813]12-Hydroxydodecanoic acid, 10 mM in DMSO12-Hydroxydodecanoic acid, 97% white powder2-[(5-Methylfuran-2-yl)methyl]-2,3-dihydro-1H-pyrazol-3-imine hydrochloride

Dodecanoic acid,12-hydroxy-Dodecanoic acid, 12-hydroxy-Sabinic acid12-hydroxy-dodecanoic acid12-hydroxy lauric acid12-HYDROXYDODECANOICACIDomega-Hydroxydodecanoic acidMFCD00002739

데이터베이스 식별자

CAS: 505-95-3
PubChem CID: 79034
DTXSID: DTXSID90198521
ChEMBL: CHEMBL55068
ChEBI: CHEBI:39567
UNII: SUH3LR2K9D
EC Number: 208-025-0
Nikkaji: J182.260H

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 11
무거운 원자 수: 15
형식 전하: 0
복잡도: 146

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

Melting Point85.00 to 88.00 °C. @ 760.00 mm Hg

Physical DescriptionSolid

Collision Cross Section · 2건

152.6 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

160.3 Å² [M+Na]+

물리화학적 성질

녹는점: 85 · 85-88 °C(lit.)
끓는 점: 296.74 °C · 296.74°C (rough estimate)
밀도: 0.988 · 0.988±0.06 g/cm3 (20 ºC 760 Torr)
굴절률: 1.441 · 1.4410 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.78 · 4.78±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
BRN: 1238370 · 1238370
안정성: 안정적인. 염기, 환원제 및 산화제와 호환되지 않습니다. 타기 쉬운. 공기와 혼합되면 분진 폭발을 일으킬 수 있음.
InChI: 1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: OCCCCCCCCCCCC(O)=O
LogP: 2.866 · 2.866 (est)

화학적 성질

white to off-white powder

안전 및 규제

안전 데이터

wgk: 3
safety_code: 22-24/25
기존화학 물질: KE-20474
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/Metabolites12-Hydroxylauric acid is a known human metabolite of lauric acid.

Cellular LocationsExtracellular

응용 분야

용도12-Hydroxydodecanoic acid was used in the synthesis of high molecular weight poly[(12-hydroxydodecanoate)-co-(12-hydroxystearate)] [poly(12HD-co-12HS)] samples with variable monomer ratios using methyl 12-hydroxystearate.