3-Nonanol (HCID 12216)

개요

Nonan-3-ol is a secondary alcohol that is nonane substituted by a hydroxy group at position 3. It has a role as a rat metabolite. It is a nonanol and a secondary alcohol.

이름 및 식별자

우선 이름: 3-Nonanol
IUPAC: nonan-3-ol
영어명: 3-NONANOL
분자식: C9H20O
분자량: 144.25

이름 및 동의어

3-NONANOL624-51-1HexylethylcarbinolEthylhexylcarbinolEthyl hexyl carbinolNONANOL-3EINECS 210-850-6UNII-047779Z489DL-NONAN-3-OLAI3-37211DTXSID50862317047779Z489

이름 더 보기

DL-3-NONANOL3-Nonanol>3-Nonanol,98%3-NONYL ALCOHOL3-HydroxynonaneN-HEXYLETHYLCARBINOLETHYL HEXYL CARBINEL

RefChem:95068(+-)-3-NONANOLDTXCID908111023-NONANOL, (+-)-210-850-6GYSCXPVAKHVAAY-UHFFFAOYSA-Nnonan-3-olMFCD00014411

데이터베이스 식별자

CAS: 624-51-1
PubChem CID: 12216
DTXSID: DTXSID50862317
ChEMBL: CHEMBL487999
ChEBI: CHEBI:165508
UNII: 047779Z489
EC Number: 210-850-6
Nikkaji: J96.507C

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 6
무거운 원자 수: 10
형식 전하: 0
복잡도: 61.7

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

Flavoring AgentsEU Flavoring substances

Solubility0.315 mg/mL at 25 °C

Boiling Point195.00 °C. @ 760.00 mm Hg

물리화학적 성질

녹는점: 22 °C · 22°C
끓는 점: 192 · 192-194 °C(lit.)
밀도: 0.824 g/mL · 0.824 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.431
인화점: 79 °C · 79°C
저장 조건: 30 °C · Store below +30°C.
용해도: Very slightly soluble in water, soluble in alcohol and oils.
산도 계수 (pKa): 15.44 · 15.44±0.20(Predicted)
냄새: 100 %에서 · 100.00%에서. 향신료 허브 기름진
냄새 유형: 약초
수용성: 288.4 mg/L · 288.4mg/L(온도 미표시)
BRN: 1719453 · 1719453
Henry's Law Constant: 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
화장품 원료 기능: 향수
InChI: 1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChIKey: GYSCXPVAKHVAAY-UHFFFAOYSA-N
SMILES: OC(CCCCCC)CC
LogP: 3.23 · 3.230 (est)
EPA: 3 · 3-Nonanol (624-51-1)

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.

Not Classified

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 3-Nonanol

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Nonanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 3-Nonanol: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3082 9/PG 3
HS 번호: 2905 19 00
risk_code: 51/53
hazard_code: N
safety_code: 61
기존화학 물질: KE-26186
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

General Manufacturing Information3-Nonanol: ACTIVE

응용 분야 · 1건

용도3-nonanol has been used in perfume compositions mainly because it was inexpensive, derived from a large-scale manufactured industrial chemical, but it has also served as intermediate in the manufacture of a number of new perfume chemicals, including the hydroxylated alcohols for Lavender and Jasmin type odors.As long as this material is available at a very low cost, it can probably find use in low-cost detergent perfumes, etc. as supporting note for fresh-herbaceous fragrances, for odor power and in fantasy fragrances.