펠라곤산
노난산 · 펠라곤산 · 펠라고닉애씨드 · NONANE · PELARGONIC ACID · nonanoic · pelargonic · NONOIC ACID
식별자 및 물리적 특성
| CAS No. | 112-05-0 |
|---|---|
| 분자식 | C9H18O2 |
| 평균 분자량 | 158.24 g/mol |
| 단동위원소 질량 | 158.13067982 g/mol |
| SMILES | CCCCCCCCC(=O)O |
| InChIKey | FBUKVWPVBMHYJY-UHFFFAOYSA-N |
| PubChem CID | 8158 |
| ChEBI | CHEBI:29019 |
| EC No. | 203-931-2 |
| DTXSID | DTXSID3021641 |
| 현지명 | 펠라곤산 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 99.7 |
| 물질 분류 | Other Classes -> Organic Acids |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101] |
| 화장품 | Cosmetic ingredients (Pelargonic Acid) -> CIR (Cosmetic Ingredient Review)Solvent |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Nonanoic acid) -> IFRA transparency List |
| 농약 | Acaricides, Herbicides, Insecticides, Plant Growth RegulatorsActive substance -> EU Pesticides database: ApprovedHerbicides, Insecticides, Other substances, Repellents, Adjuvants, Fungicides |
| LogP(분배 계수) | log Kow = 3.42 |
| 냄새 | FATTY ODORCOCONUT AROMASlight odor디프로필렌 글리콜 중 10.00%. 밀랍 더티 치즈 배양 유제품 |
| 맛 | UNPLEASANT TASTEEXCELLENT COCONUT TASTE |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.9052 g/cu cm at 20 °C0.901-0.9060.9055 @ 20°C0.906 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 녹는점 | 9 °C (lit.) |
| 끓는 점 | 268-269 °C (lit.) |
| 증기 밀도 | 5.5 (vs air) |
| 증기압 | <0.1 mm Hg ( 20 °C) |
| 굴절률 | n20/D 1.432(lit.) |
| FEMA | 2784 | NONANOIC ACID |
| 인화점 | 212 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 0.3g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 4.96(at 25℃) |
| 색상 | 무색의 |
| pH | 4(1 mM solution)3.49(10 mM solution)2.98(100 mM solution) |
| 향취 유형 | 밀랍같은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 0.8-9%(V) |
| 용해도 | 무시할 만한 |
| 비열 | Cp(liquid): 2.29 J/(g·K), at 25℃ |
| JECFA Number | 102 |
| Merck | 14,7070 |
| BRN | 1752351 |
| 헨리 상수 | 6.1×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 유전율 | 13.9(25℃) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수계면활성제 - 유화제향기세척제 |
| InChI | 1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) |
| InChIKey | FBUKVWPVBMHYJY-UHFFFAOYSA-N |
| SMILES | CCCCCCCCC(O)=O |
| LogP(분배 계수) | 3.4 at 25℃ |
| NIST | Nonanoic acid(112-05-0) |
| EPA | Nonanoic acid (112-05-0) |
화학적 성질
Nonanoic acid has a fatty, characteristic odor and a corresponding unpleasant taste. May be prepared by oxidation of methylnonyl ketone; by oxidation of oleic acid; or from heptyl iodide via malonic ester synthesis.
안전 및 규제
| GHS 분류 | WarningH315: Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)DangerH314 (87.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: Nonanoic acidCommission Regulation No 844/2012Nonanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Nonanoic 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)2008/127, Reg. (EU) 1446/2023, Reg. (EU) 2017/195, Reg. (EU) 2020/1160, Reg. (EU) 2021/745, Reg. (EU) 2024/1280, Reg. (EU) 2024/2221, Reg. (EU) No 540/2011Status: Active Update: 10-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13098Nonanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Nonanoic acid: Environment tier I assessment |
| 화재 가능성 | Combustible |
| 유해성 요약 | Category of C7-C9 aliphatic aldehydes and carboxylic acids: Members and supporting chemicals demonstrate low acute toxicity by oral, dermal, and inhalation exposurestoxicity in repeated-dose studies only at relatively high levelsno evidence of reproductive toxicity, developmental toxicity, or mutagenicity[EPA ChAMP: Hazard Characterization] Highly irritating[Merck Index] A strong skin irritant[Hawley] A skin and eye irritant[HSDB] May cause permanent eye damage, including blindness[CHEMINFO] Safe when used as a flavoring agent in food[JECFA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract[MSDSonline] |
용도
개요
Nonanoic acid , also called pelargonic acid, is an organic compound composed of a nine - carbon chain terminating in a carboxylic acid with structural formula CH3(CH2)7COOH. Nonanoic acid forms esters—nonanoates. It is a clear, oily liquid with an unpleasant, rancid odor. It is nearly insoluble in water, but very soluble in chloroform, ether, and hexane. Its refractive index is 1.4322. Its critical point is at 712 K ( 439 °C ) and 2.35 MPa.
출처
Nonanoic acid is a fatty acid which occurs naturally as esters in the oil of pelargonium. Synthetic esters, such as methyl nonanoate, are used as flavorings. Nonanoic acid is also used in the preparation of plasticizers and lacquers. The derivative 4-nonanoylmorpholine is an ingredient in some pepper sprays. The ammonium salt of nonanoic acid, ammonium nonanoate, is used as an herbicide.
용도
The primary uses of this acid are in organic synthesis and in the manufacture of lacquers, plastics, pharmaceuticals, synthetic odors and flavorings, gasoline additives, flotation agents, lubricants, and vinyl plasticizers. Nonanoic acid has found some use in pharmaceutical preparations and as a topical bactericide and fungicide. It is also used in herbicides.
일반 설명
Nonanoic acid occurs naturally in Pelargonium L′Her. It one of the flavor constituents of cooked rice, acerola fruit, licorice and yogurt.
제조 및 합성 방법
제조 방법
Nonanoic acid is produced by malonic ester synthesis, from Heptyl iodide.