Tridecanoic acid

HCID 12530CAS 638-53-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCCCCCCCCCCCC(=O)O
InChIKey
SZHOJFHSIKHZHA-UHFFFAOYSA-N
분자식
C13H26O2
평균 분자량
214.34 g/mol
단동위원소 질량
214.19328007

이름 및 식별자

우선 이름
Tridecanoic acid
IUPAC
tridecanoic acid
현지명
트리데칸산
영어명
Tridecanoic acid
분자식
C13H26O2
분자량
214.34

이름 및 동의어

TRIDECANOIC ACID638-53-9n-Tridecanoic acidTridecylic acidn-Tridecoic acidTridecanoicacidMFCD00002741NSC 25955NSC 69131BRN 0508317DTXSID4021684NSC-69131
이름 더 보기
트리데칸산CH?(CH?)??COOHTridecanlic acidTridecanoic Acid(C13:0)TridecylsαureTridecansαureridecanoicaci
FA 13:0NCIOpen2_003250CHEBI:4591919936LIY2VHY-Y1718NSC69131BDBM50511038NSC-25955

데이터베이스 식별자

CAS
638-53-9、68002-90-4
PubChem CID
12530
DTXSID
DTXSID4021684
ChEBI
CHEBI:45919
UNII
19936LIY2V
EC Number
211-341-1
Nikkaji
J1.715I

물성

구조 계산 물성

XLogP
4.7
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
11
무거운 원자 수
15

실험 및 물리화학적 성질

Solubility · 2건

33

0.033 mg/mL

Boiling Point312.4
Melting Point · 2건

44.5

44.5 °C

Physical Description · 2건

White to off-white solid; [Acros Organics MSDS]

Solid

Kovats Retention Index · 3건

1666；1668；1659；1647；1651；1660；1668；1645；1648；1669

1667.2；1662；1664；1678；1662；1680；278.19；277.6

2573；2603；2617；2617；2651；2617；2617.1；2617；2570；2664

Collision Cross Section · 2건

157.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]

155.16 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점
41 · 41-42 °C(lit.)
끓는 점
236 °C100 · 236 °C100 mm Hg(lit.)
밀도
0.9582 g/cm3 · 0.9582 g/cm3 (20 ºC)
굴절률
1.4498 · 1.4498 (589.3 nm 20℃)
FEMA
4336 · 4336 | TRIDECANOIC ACID
인화점
230 °F · >230 °F

화학적 성질

off-white or white crystalline solid; waxy, woody aroma.

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 1.3% (2 of 159) of reports.

Warning

H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 159 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 159 reports by companies.；There are 8 notifications provided by 157 of 159 reports by companies with hazard statement code(s).；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 · 2건

Chemical: Tridecanoic acid

Tridecanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Tridecanoic acid: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryCauses convulsions in intravenous lethal-dose studies of mice (LD50 = 130 mg/kg); [RTECS] A skin and eye irritant; [Acros Organics MSDS] See Undecanoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (98.7%)；Eye Irrit. 2 (98.7%)；STOT SE 3 (98.1%)

규제 정보

Regulatory Information · 2건

Chemical: Tridecanoic acid

Tridecanoic acid: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
YD3850000
HS 번호
29159000
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

약리 정보

Cellular LocationsExtracellular；Membrane

용도 및 제조

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationTridecanoic acid: ACTIVE
응용 분야 · 4건

개요Tridecanoic acid , or tridecylic acid, is a 13-carbon saturated fatty acid with the chemical formula CH3(CH2)11COOH. It is commonly found in dairy products. It is also found in some plants, such as nutmeg, muskmelon, black elderberry, and coconut.

출처Reported found in star fruit oil Cuba (0.30%) and rue oil Cuba (0.07%).

용도Tridecanoic acid is a metabolite found in the aging mouse brain. It can be used in organic synthesis which is used to synthesize Testosterone Tridecanoate. It can also be used in wastewater treatment as a glycol ester and to reduce the presence of organic molecules such as caproic acid, alkanoic acid, and multivariate logistic regression.

일반 설명Tridecanoic acid is an aliphatic monoacid. It is complexed to β-cyclodextrin (β-CD) for structural studies. It can exist in three polymeric forms(A′, B′ and C′) when crystallized.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

추가 설명

정의ChEBI: Tridecanoic acid is a C13 straight-chain saturated fatty acid. It has a role as a plant metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tridecanoate.

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