Tridecanoic acid (HCID 12530)

名称と識別子

優先名称: Tridecanoic acid
IUPAC: tridecanoic acid
現地名: トリデカン酸
英語名: Tridecanoic acid
分子式: C13H26O2
分子量: 214.34

名称と別名

TRIDECANOIC ACID638-53-9n-Tridecanoic acidTridecylic acidn-Tridecoic acidTridecanoicacidMFCD00002741NSC 25955NSC 69131BRN 0508317DTXSID4021684NSC-69131

名称をさらに表示

トリデカン酸12-メチルドデカン酸トリデシル酸n-トリデカン酸N‐トリデカン酸トリデカン酸標準品CH?(CH?)??COOHTridecanlic acidTridecanoic Acid(C13:0)TridecylsαureTridecansαureridecanoicaci

FA 13:0NCIOpen2_003250CHEBI:4591919936LIY2VHY-Y1718NSC69131BDBM50511038NSC-25955

データベース識別子

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

物性

構造計算による物性

XLogP: 4.7
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 11
重原子数: 15
形式電荷: 0
複雑度: 143

実験および物理化学的性質

Solubility · 2 件

33

0.033 mg/mL

Boiling Point312.4

Melting Point · 2 件

44.5

44.5 °C

Physical Description · 2 件

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

Solid

Kovats Retention Index · 3 件

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 · 2 件

157.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]

155.16 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点: 41 · 41-42 °C(lit.)
沸点: 236 °C100 · 236 °C100 mm Hg(lit.)
比重(密度): 0.9582 g/cm3 · 0.9582 g/cm3 (20 ºC)
屈折率: 1.4498 · 1.4498 (589.3 nm 20℃)
FEMA: 4336 · 4336 | TRIDECANOIC ACID
闪点: 230 °F · >230 °F
貯蔵温度: room temp
溶解性: クロロホルム（わずかに）
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
外見: 結晶塊、フレークまたは粉末
色: 白色～淡黄色
臭い (Odor): 100 %で。ワックス状の木質の · 100.00%で。ワックス状の木質の
においのタイプ: ワックスっぽい
由来生物: synthetic (organic)
水溶解度: 33 mg/L · 33mg/L(20℃)
JECFA Number: 2301 · 2301
BRN: 508317 · 508317
Henry's Law Constant: 8 · 8.0×100 mol/(m3Pa) at 25℃, Yaws (2003)
安定性: 安定。塩基、酸化剤、還元剤と相容れない。
InChI: 1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(O)=O
LogP: 5.56 · 5.56
CAS データベース: 638 · 638-53-9(CAS DataBase Reference)
EPAの化学物質情報: Tridecanoic acid (638-53-9)

化学的性質

化学的特性off-white or white crystalline solid; waxy, woody aroma.

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

法規制情報

Regulatory Information · 2 件

Chemical: Tridecanoic acid

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

安全データ

wgk: 3
tsca: TSCA listed
rtecs: YD3850000
hs_code: 29159000
risk_code: 36/37/38
化審法: (2)-608
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsExtracellular；Membrane

用途と製造

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationTridecanoic acid: ACTIVE

応用分野 · 4 件

説明Tridecanoic 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.

天然物の起源Reported found in star fruit oil Cuba (0.30%) and rue oil Cuba (0.07%).

使用Tridecanoic 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.

一般的な説明Tridecanoic 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.

調製方法

純化方法Crystallise the acid from acetone. [Beilstein 2 IV 1117.]

上流・下流製品情報

上流原料

下流製品

Emulsifier LAE-9 1,3-ジドデシル尿素 2-メチルドデカン酸ドデカン (E)-3-オクチルアクリル酸 n-ヘンエイコサン酸 1-メチルピロリジン-2-メタノール

サプライヤー50 社

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]

補足説明

定義ChEBI: 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.

Tridecanoic acid

基本情報