옥타노익에시드
카프릴산 · 옥타노익에시드 · 카프릴릭산 · 옥탄오익산 · 옥토산 · 옥틸산 · 헥실아세트산 · 1-헵탄카르복실산
식별자 및 물리적 특성
| CAS No. | 124-07-2 |
|---|---|
| 분자식 | C8H16O2 |
| 평균 분자량 | 144.21 g/mol |
| 단동위원소 질량 | 144.11502975 g/mol |
| SMILES | CCCCCCCC(=O)O |
| InChIKey | WWZKQHOCKIZLMA-UHFFFAOYSA-N |
| PubChem CID | 379 |
| ChEMBL | CHEMBL324846 |
| ChEBI | CHEBI:28837 |
| EC No. | 204-677-5 |
| DTXSID | DTXSID3021645 |
| 현지명 | 옥타노익에시드 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 89.3 |
| 물질 분류 | Other Classes -> Organic Acids |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101] |
| 화장품 | Cosmetic ingredients (Caprylic Acid) -> CIR (Cosmetic Ingredient Review)Emulsifying |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Octanoic acid) -> IFRA transparency List |
| 농약 | Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: ApprovedEnvironmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP(분배 계수) | log Kow = 3.05 |
| 냄새 | FAINT, FRUITY-ACID ODORUNPLEASANT AND IRRITATING ODORSlight odor불쾌한 냄새 |
| 맛 | Slightly sour tasteSlightly unpleasant rancid taste |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.91 (USCG, 1999) - Less dense than waterwill float0.910 at 20 °C/4 °C0.91 @ 20°C0.91 g/mL at 25 °C(lit.) |
| 녹는점 | 16 °C |
| 끓는 점 | 237 °C(lit.) |
| 증기 밀도 | 5 (vs air) |
| 증기압 | 1 mm Hg ( 78 °C) |
| 굴절률 | n20/D 1.428(lit.) |
| FEMA | 2799 | OCTANOIC ACID |
| 인화점 | >230 °F |
| 저장 조건 | 20-25°C |
| 용해도 | 0.68g/L |
| pKa(산도 계수) | 4.89(at 25℃) |
| 물리적 상태 | 액체 |
| 비중 | 0.910 (20/4℃) |
| 색상 | 무색~황색으로 투명함 |
| pH | 3.97(1 mM solution)3.45(10 mM solution)2.95(100 mM solution) |
| 향취 유형 | 지방이 많은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1%(V) |
| 용해도 | 0.68g/L(20℃) |
| 비열 | Cp(liquid): 2.07 J/(g·K), at 25℃ |
| JECFA Number | 99 |
| Merck | 14,1765 |
| BRN | 1747180 |
| 헨리 상수 | 1.1×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 유전율 | 3.2(18℃) |
| 안정성 | 안정적인. 염기, 환원제, 산화제와 호환되지 않습니다. 가연성. |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| 화장품 원료 기능 | 계면활성제 - 유화제향기세척제향수계면활성제 - 세정 |
| InChI | 1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) |
| InChIKey | WWZKQHOCKIZLMA-UHFFFAOYSA-N |
| SMILES | CCCCCCCC(O)=O |
| LogP(분배 계수) | 3.05 at 20℃ |
| NIST | Octanoic acid(124-07-2) |
| EPA | Octanoic acid (124-07-2) |
화학적 성질
Octanoic acid has a mildly unpleasant odor and a burning, rancid taste. It is also reported as having a faint, fruity–acid odor and slightly sour taste. As an eight-carbon compound, it is among the fatty acids considered to be of short or medium chain length.
안전 및 규제
| GHS 분류 | DangerH314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 2.4% (71 of 2978) of reports.H302 (10.6%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: Octanoic acidOctanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanoic 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) 2017/195, Reg. (EU) 2020/1160, Reg. (EU) 2023/1446, Reg. (EU) 2024/1280, Reg. (EU) 2024/2221, Reg. (EU) No 540/2011Status: Active Update: 05-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15370Octanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Octanoic acid: Environment tier I assessment |
| 운송 라벨(DOT) | Corrosive |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 화재 가능성 | Combustible |
| 건강 유해성 | Harmful if swallowed, inhaled, or absorbed through skin. Material is extremely destructive to tissues of mucous membrane, and upper respiratory tract, eyes and skin. Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness or breath, headache, nausea and vomiting. (USCG, 1999) |
| 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] Corrosive to skin[Quick CPC] A skin, eye, and mucous membrane irritant[HSDB] An irritant |
용도
출처
It is found naturally in the milk of various mammals, and it is a minor constituent of coconut oil and palm kernel oil. Octanoic acid has also been identified in trace amounts in beer, brandy distillate, the essential oil of fermented Russian black tea leaves and raw soybeans.
용도
Octanoic acid (Caprylic acid) is an oily liquid with a slightly unpleasant rancid taste and used commercially in the production of esters used in perfumery and also in the manufacture of dyes. Octanoic acid is also a tremor-suppressing agent.
용도
Octanoic acid is a flavoring agent considered to be a short or medium chain fatty acid. It occurs normally in various foods and is commercially prepared by oxidation of n-octanol or by fermentation and fractional distillation of the volatile fatty acids present. It is used in maximum levels, as served, of 0.13% for baked goods; 0.04% for cheeses; 0.005% for fats and oils, frozen dairy desserts, gelatins and puddings, meat products, and soft candy; 0.016% for snack foods; and 0.001% or less for all other food categories.
일반 설명
Octanoic acid appears as a colorless to light yellow liquid with a mild odor. Burns, but may be difficult to ignite. Corrosive to metals and tissue.
제조 및 합성 방법
제조 방법
Octanoic acid is produced by fermentation and fractional distillation of the volatile fatty acids present in coconut oil.