기본 정보
- 표준 SMILES
CC(C)CCCCCOC(=O)CS- InChIKey
RZBBHEJLECUBJT-UHFFFAOYSA-N- 분자식
- C10H20O2S
- 평균 분자량
- 204.33 g/mol
- 단동위원소 질량
- 204.11840105
이름 및 식별자
- 우선 이름
- Isooctyl Thioglycolate
- IUPAC
- 6-methylheptyl 2-sulfanylacetate
- 현지명
- 아이소옥틸티오글라이콜레이트
- 영어명
- ISOOCTYL THIOGLYCOLATE
- 분자식
- C10H20O2S
- 분자량
- 204.33
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
106-76-3、25103-09-7- PubChem CID
- 34306
- DTXSID
DTXSID20274221- ChEMBL
CHEMBL1889775- UNII
- 3404M9ZDTB
- EC Number
- 246-613-9
- Nikkaji
- J71.008C
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 27.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 135
실험 및 물리화학적 성질
Density
0.9736 @ 25 °C
Density: 1.04 kg/l @ 20 °C
Color/Form
Clear, water-white liquid
Water-white liquid
Colorless or pale yellow liquid
Boiling Point
125 °C @ 17 mm Hg
BP: 80-88 °C (6 kPa)
Physical Description
Liquid
Water-white liquid with a mild fruity odor; [Hawley] Colorless or pale yellow liquid; [HSDB] Clear white liquid; [Aldrich MSDS]
물리화학적 성질
- 녹는점
- -50 °C · <-50°C
- 끓는 점
- 96 °C · 96°C
- 밀도
- 0 · 0,97 g/cm3
- 증기압
- 3.1 Pa · 3.1Pa at 20℃
- 굴절률
- 1.459 to · 1.4590 to 1.4640
- 인화점
- 133 °C · 133°C
- 저장 조건
- 30 °C · Store below +30°C.
- 물리적 상태
- liquid
- 수용성
- 10.6 mg/L · 10.6mg/L at 20℃
- 화장품 원료 기능
- 헤어 웨이브 또는 스트레이트
- InChI
- InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
- InChIKey
- RZBBHEJLECUBJT-UHFFFAOYSA-N
- SMILES
- C(=O)(CS)OCCCCCC(C)C
- LogP
- 3.68 at · 3.68 at 20℃
- EPA
- Acetic acid, mercapto-, isooctyl ester (25103-09-7)
화학적 성질
Water-white liquid; faint fruity odor. Combustible.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (85.3%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (84.9%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (14.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H400 (84.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (51.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard];H412 (15.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 258 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Acetic acid, mercapto-, isooctyl ester
Acetic acid, 2-mercapto-, isooctyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-mercapto-, isooctyl ester 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)
Status: Active Update: 04-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1906
Acetic acid, mercapto-, isooctyl ester: 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.
Hazards Summary
Causes hypotension in rats and rabbits (IV administration); Emergency treatment: Thioglycolates; The highly alkaline thioglycolates cause both irritant and allergic contact dermatitis in hairdressers; [HSDB] Classified by European Commission as not irritating; Not sensitizing in guinea pig maximization test; [IUCLID] May cause irritation; [Aldrich MSDS] See Glyceryl monothioglycolate.
Hazard Classes and Categories
Acute Tox. 4 (85.3%);Skin Sens. 1 (84.9%);Eye Irrit. 2 (14.7%);Aquatic Acute 1 (84.9%);Aquatic Chronic 1 (51.6%);Aquatic Chronic 3 (15.1%)
Acute toxicity - category 4;Skin sensitisation - category 1
안전 및 보호
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
독성 정보
Toxicity Summary
Based on the available data, the CIR Expert Panel concluded that ... Isooctyl Thioglycolate is safe for use in hair straighteners, permanent waves, tonics, dressings, and so forth, wave sets, other non-coloring hair products, and hair dyes and colors, as described in this safety assessment, at concentrations up to 15.2% (as Thioglycolic Acid). Hairdressers should avoid skin contact and minimize consumer skin exposure.
Safe for use in cosmetics, with qualifications
TSCA Test Submissions
In a subchronic toxicity study, male and female day old Leghorn chicks (5/sex/group) were exposed to isooctyl mercaptoacetate (as a 10% solution in corn oil) once daily for 14 consecutive days. Dose levels of 0.10, 0.18, 0.25, 0.28, and 0.50 ml/kg resulted in the deaths of 0, 1, 2, 5, and 10 birds, respectively (the table reporting the sex of the victims was not included on the document fiche). The LD1 is 0.13 (0.07 to 0.23) ml/kg, the LD50 is 0.28 (0.22 to 0.35) ml/kg, and the LD99 is 0.58 ml/kg (0.33 to 1.0) ml/kg. Several of the birds which died during the study exhibited a loss of equilibrium on the day preceding death; otherwise the chicks appeared normal throughout the study. No statistically significant differences were observed in the final body weights between any of the groups except the highest-dose level group for which no final average weight was obtained due to 100% mortality. Since no gross pathological abnormalities were observed in any of the birds, no histopathological examinations were conducted.
Non-Human Toxicity Excerpts
BLOOD PRESSURE EFFECT STUDIED IN RABBITS, RATS, & DOGS FOLLOWING IV ADMIN. THIOGLYCOLIC ACID WAS HYPOTENSIVE IN RATS & RABBITS. THIS WAS MORE PRONOUNCED WITH ISOOCTYL THIOGLYCOLATE & EVEN MORE WITH 2-ETHYLHEXANOL. ALL ARE POTENTIALLY FATAL & AFFECT RESP & HEART RATE.
규제 정보
Regulatory Information
Chemical: Acetic acid, mercapto-, isooctyl ester
Acetic acid, 2-mercapto-, isooctyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-mercapto-, isooctyl ester 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)
Status: Active Update: 04-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1906
Acetic acid, mercapto-, isooctyl ester: 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.
안전 데이터
- tsca
- TSCA listed
- rtecs
- AI7300000
- ridadr
- 2810
- 독성
- rabbit,LDLo,oral,1200mg/kg (1200mg/kg),Journal of Economic Entomology. Vol. 48, Pg. 139, 1955.
- HS 번호
- 29309090
- risk_code
- 22
- safety_code
- 24
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 기존화학 물질
- KE-21572
- 유해 물질 데이터
- 25103-09-7(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
CIR ingredient: Isooctyl Thioglycolate
Used in antioxidants, fungicides, oil additives, plasticizers, insecticides, stabilizers, and polymerization modifiers; Also used as a stabilizer (tin-sulfur compounds) and stripping agent (polysulfide rubber); [Hawley]
Farming (Pesticides) [Category: Industry]
Antioxidants, fungicides, oil additives, plasticizers, insecticides, stabilizers, polymerization modifiers, stabilizer in tin-sulfur compounds, stripping agent for polysulfide rubber.
Formulations/Preparations
Grade: 99% (min purity)
Sold water free.
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Acetic acid, 2-mercapto-, isooctyl ester: ACTIVE
Esters of thioglycolic acid are to a large extent manufactured by conventional esterification processes. Manufacture at a larger scale of ... isooctyl thioglycolate by a continuous process gives esters of higher consistency.
응용 분야
용도Antioxidants, fungicides, oil additives, plasticizers, insecticides, stabilizers, polymerization modifiers, stabilizer in tin-sulfur compounds, stripping agent for polysulfide rubber.
상·하류 제품 정보
상류 원료
공급사50 곳
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