트리데칸알

Tridecanal

HCID 25311CAS 10486-19-8

기본 정보

표준 SMILES: CCCCCCCCCCCCC=O
InChIKey: BGEHHAVMRVXCGR-UHFFFAOYSA-N
분자식: C13H26O
평균 분자량: 198.34 g/mol
단동위원소 질량: 198.19836545

개요

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.

이름 및 식별자

우선 이름: Tridecanal
IUPAC: tridecanal
현지명: 트리데칸알
영어명: Tridecanal
분자식: C13H26O
분자량: 198.34

이름 및 동의어

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

이름 더 보기

트리데칸알트리데칸알(TRIDECANAL)트리데카날AVALONE M1-TridecanoneTridecanal >TRIDECANAL 95+%TRIDECYLALDEHYDEN-TRIDECANALDEHYDE

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5.4
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 11
무거운 원자 수: 14
형식 전하: 0
복잡도: 110

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 15 °C · 15°C
끓는 점: 132 · 132-136 °C8 mm Hg(lit.)
밀도: 0.835 g/mL · 0.835 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.437(lit.)
FEMA: 4335 · 4335 | TRIDECANAL
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
수용성: 물에 불용성
물리적 상태: 액체
색상: White or Colorless to Light yellow
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 신선하고 깨끗한 알데히드 비누 감귤 꽃잎 왁스 자몽 껍질
냄새 유형: 알데히드계
생물학적 소스: synthetic
JECFA Number: 2301 · 2301
Henry's Law Constant: 5.8 · 5.8×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
주요 응용: 향료 및 향
화장품 원료 기능: 향수
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
NIST: Tridecanal(10486-19-8)
EPA: Tridecanal (10486-19-8)

화학적 성질 · 1건

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.

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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 · 5건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2912.19.5000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
기존화학 물질: KE-34145
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Use Classification · 2건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationTridecanal: ACTIVE

응용 분야 · 3건

출처Reported 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%).

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

일반 설명The uptake of NO(3) on solid tridecanal was studied.