1,16-헥사데칸디올

1,16-Hexadecanediol

HCID 82184CAS 23079-20-1

기본 정보

표준 SMILES: OCCCCCCCCCCCCCCCCO
InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
분자식: C16H34O2
평균 분자량: 258.44 g/mol
단동위원소 질량: 258.25588033

개요

1,16-hexadecanediol is a diol that is hexadecane substituted by hydroxy groups at positions 1 and 16. It has a role as a plant metabolite. It is a diol and a long-chain primary fatty alcohol. It derives from a hydride of a hexadecane.

이름 및 식별자

우선 이름: 1,16-Hexadecanediol
IUPAC: hexadecane-1,16-diol
현지명: 1,16-헥사데칸디올
영어명: 1,16-HEXADECANEDIOL
분자식: C16H34O2
분자량: 258.44

이름 및 동의어

1,16-Hexadecanediol7735-42-4Hexadecane-1,16-diol1,16-DihydroxyhexadecaneZ799LHM79S1,16-hexadecane-diolEINECS 231-794-9DTXSID7064788RefChem:410386DTXCID3047972231-794-9Hexadecamethylene glycol

이름 더 보기

1,16-헥사데칸디올Hexadecanediol1,16-HexadecanolHexadecanediol,95%1,16-Hexydecanediol1，16-HexanedecanediolUndecane dibasic acid1,16-Hexadecanediol>

23079-20-1MFCD00002821C16H34O2H05521,16 Hexadecandiolhexadecan-1,16-diolalpha,omega-hexadecanediolUNII-Z799LHM79S

데이터베이스 식별자

CAS: 23079-20-1、7735-42-4
PubChem CID: 82184
DTXSID: DTXSID7064788
ChEMBL: CHEMBL448715
ChEBI: CHEBI:195244
UNII: Z799LHM79S
EC Number: 231-794-9
Nikkaji: J150.914D

물성

구조 계산 물성

XLogP: 5.7
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 15
무거운 원자 수: 18
형식 전하: 0
복잡도: 121

물리화학적 성질

녹는점: 91 · 91-94 °C (lit.)
끓는 점: 197 · 197-199 °C/3 mmHg (lit.)
밀도: 0.8878 · 0.8878 (rough estimate)
굴절률: 1.476 · 1.4760 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in hot Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 14.9 · 14.90±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 1811931 · 1811931
InChI: InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
SMILES: C(O)CCCCCCCCCCCCCCCO
EPA: 1 · 1,16-Hexadecanediol (7735-42-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information1,16-Hexadecanediol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2905.39.9000
risk_code: 38
hazard_code: Xi
safety_code: 36/37
기존화학 물질: KE-18437
F 고인화성물질: 9
Hazard Classifications: Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,16-Hexadecanediol: INACTIVE

응용 분야

용도1,16-Hexadecanediol was used to activate Mps1 MAP kinase pathway. It was also used to accumulate BChl c monoesterified with the corresponding diols.

상·하류 제품 정보

EUROLABS—

SIGMAALDRICH—

연결된 노트

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