トリデカナール

Tridecanal

HCID 25311CAS 10486-19-8

基本情報

標準SMILES: CCCCCCCCCCCCC=O
InChIKey: BGEHHAVMRVXCGR-UHFFFAOYSA-N
分子式: C13H26O
平均分子量: 198.34 g/mol
単同位体質量: 198.19836545

概要

Tridecanal is a long-chain fatty aldehyde that is tridecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a volatile oil component and a human metabolite. It is a n-alkanal, a saturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a tridecane.

名称と識別子

優先名称: Tridecanal
IUPAC: tridecanal
現地名: トリデカナール
英語名: Tridecanal
分子式: C13H26O
分子量: 198.34

名称と別名

TRIDECANAL10486-19-8Tridecyl aldehyde1-Tridecanaln-tridecanalTridecanaldehyden-TridecylaldehydeTridecane aldehydeUNII-193923TA82EINECS 234-004-0TRIDECANAL [FHFI]193923TA82

名称をさらに表示

トリデカナールトリデシルアルデヒド1-トリデカノントリデカナ-ルトリデカンアルデヒドAVALONE M1-TridecanoneTridecanal >TRIDECANAL 95+%TRIDECYLALDEHYDEN-TRIDECANALDEHYDE

DTXSID4021682FEMA NO. 4335CHEBI:89816aldehyde 13-13RefChem:191439DTXCID501682234-004-0BGEHHAVMRVXCGR-UHFFFAOYSA-N

データベース識別子

CAS: 10486-19-8
PubChem CID: 25311
DTXSID: DTXSID4021682
ChEMBL: CHEMBL2228568
ChEBI: CHEBI:89816
UNII: 193923TA82
EC Number: 234-004-0
Nikkaji: J97.278I

物性

構造計算による物性

XLogP: 5.4
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 11
重原子数: 14
形式電荷: 0
複雑度: 110

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Tridecanal) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Boiling Point132.00 to 136.00 °C. @ 8.00 mm Hg

物理化学的性質

融点: 15 °C · 15°C
沸点: 132 · 132-136 °C8 mm Hg(lit.)
比重(密度): 0.835 g/mL · 0.835 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.437(lit.)
FEMA: 4335 · 4335 | TRIDECANAL
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
水溶解度: Insoluble in water
外見: 液体
色: White or Colorless to Light yellow
臭い (Odor): 1 %。新鮮で清潔なアルデヒド石鹸のような柑橘類の花びらワックス状のグレープフルーツの皮 · ジプロピレングリコール中1.00%。新鮮で清潔なアルデヒド石鹸のような柑橘類の花びらワックス状のグレープフルーツの皮
においのタイプ: アルデヒド系
由来生物: synthetic
JECFA Number: 2301 · 2301
Henry's Law Constant: 5.8 · 5.8×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChIKey: BGEHHAVMRVXCGR-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC=O
LogP: 5.69 · 5.69
CAS データベース: 10486 · 10486-19-8(CAS DataBase Reference)
NISTの化学物質情報: Tridecanal(10486-19-8)
EPAの化学物質情報: Tridecanal (10486-19-8)

化学的性質 · 1 件

化学的特性Tridecanal occurs in lemon oil and has been identified as a volatile constituent of cucumber. It is a colorless liquid having a fatty, waxy, slightly citrus-like odor. Addition of tridecanal to fragrance compositions imparts fresh nuances in the top note as well as in the dry-out.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (17.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 136 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Tridecanal

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

Hazards SummaryAn irritant; [Alfa Aesar MSDS]

Peroxide Forming Chemical · 5 件

Tridecanal

D*: Other compounds that may form peroxides

Bretherick's

A mixture of isomers was reported to have ignited after extended contact with air. See Bretherick's.

Steele, A. B. et al., Chem. Engrg., 1959, 66(4), 160

Hazard Classes and CategoriesSkin Corr. 1B (17.6%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2912.19.5000
risk_code: 36/37/38
化審法: (2)-494
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 2 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationTridecanal: ACTIVE

応用分野 · 3 件

天然物の起源Reported found in angelica seed oil CO2 extract (0.50%), blood orange oil (Citrus senensis L. var. Sanguinello) Italy (trace), blood orange oil (Citrus senensis L. var. Tarocco) Italy (trace), blood orange oil Italy (trace), cistus oil (0.1%), coriander leaf oil (1.43–1.44%), Herniaria incana Lam. oil Greece (5.80%), orange peel oil sweet c.p. blond Italy (trace), and witch hazel leaf oil (0.24%).

使用Tridecanal is a model compound in the nonradioactive assay/RP-HPLC-fluorescence analysis of aliphatic aldehydes employing the Hantzsch reaction.

一般的な説明The uptake of NO(3) on solid tridecanal was studied.